4-[2-(4-acetylpiperazin-1-yl)-5-(piperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile;2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide;N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide;molecular hydrogen

C97H107F2N19O8 — CID 157114696

IUPAC4-[2-(4-acetylpiperazin-1-yl)-5-(piperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile;2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide;N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide;molecular hydrogen
SMILESCC(=O)N1CCN(c2ncc(C(=O)N3CCCCC3)c(-c3ccc(C#N)cc3)n2)CC1.CC(C)CN(C)C(=O)c1cnc(N2CCCC2)nc1-c1ccccc1F.CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCCOC)nc1-c1ccccc1F.CCN(Cc1ccccc1)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc(C#N)cc1.[H][H]
InChIInChI=1S/C29H25N5O3.C25H29FN4O2.C23H26N6O2.C20H25FN4O.H2/c1-2-34(18-21-6-4-3-5-7-21)28(35)24-17-32-29(33-27(24)23-11-8-20(15-30)9-12-23)31-16-22-10-13-25-26(14-22)37-19-36-25;1-4-30(17-19-10-7-9-18(2)15-19)24(31)21-16-28-25(27-13-8-14-32-3)29-23(21)20-11-5-6-12-22(20)26;1-17(30)27-11-13-29(14-12-27)23-25-16-20(22(31)28-9-3-2-4-10-28)21(26-23)19-7-5-18(15-24)6-8-19;1-14(2)13-24(3)19(26)16-12-22-20(25-10-6-7-11-25)23-18(16)15-8-4-5-9-17(15)21;/h3-14,17H,2,16,18-19H2,1H3,(H,31,32,33);5-7,9-12,15-16H,4,8,13-14,17H2,1-3H3,(H,27,28,29);5-8,16H,2-4,9-14H2,1H3;4-5,8-9,12,14H,6-7,10-11,13H2,1-3H3;1H
InChIKeyAHGHSALVRLMSSJ-UHFFFAOYSA-N
MW1705.04 g/mol
LogP15.89
Rot. Bonds26

About 4-[2-(4-acetylpiperazin-1-yl)-5-(piperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile;2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide;N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide;molecular hydrogen

4-[2-(4-acetylpiperazin-1-yl)-5-(piperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile;2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide;N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide;molecular hydrogen (PubChem CID 157114696) has the molecular formula C97H107F2N19O8 and a molecular weight of 1705.04 g/mol. Its IUPAC name is 4-[2-(4-acetylpiperazin-1-yl)-5-(piperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile;2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide;N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name4-[2-(4-acetylpiperazin-1-yl)-5-(piperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile;2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide;N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide;molecular hydrogen
PubChem CID157114696
Molecular FormulaC97H107F2N19O8
Molecular Weight1705.04 g/mol
Exact Mass1703.85
IUPAC Name4-[2-(4-acetylpiperazin-1-yl)-5-(piperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile;2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide;N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide;molecular hydrogen
SMILESCC(=O)N1CCN(c2ncc(C(=O)N3CCCCC3)c(-c3ccc(C#N)cc3)n2)CC1.CC(C)CN(C)C(=O)c1cnc(N2CCCC2)nc1-c1ccccc1F.CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCCOC)nc1-c1ccccc1F.CCN(Cc1ccccc1)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc(C#N)cc1.[H][H]
InChIInChI=1S/C29H25N5O3.C25H29FN4O2.C23H26N6O2.C20H25FN4O.H2/c1-2-34(18-21-6-4-3-5-7-21)28(35)24-17-32-29(33-27(24)23-11-8-20(15-30)9-12-23)31-16-22-10-13-25-26(14-22)37-19-36-25;1-4-30(17-19-10-7-9-18(2)15-19)24(31)21-16-28-25(27-13-8-14-32-3)29-23(21)20-11-5-6-12-22(20)26;1-17(30)27-11-13-29(14-12-27)23-25-16-20(22(31)28-9-3-2-4-10-28)21(26-23)19-7-5-18(15-24)6-8-19;1-14(2)13-24(3)19(26)16-12-22-20(25-10-6-7-11-25)23-18(16)15-8-4-5-9-17(15)21;/h3-14,17H,2,16,18-19H2,1H3,(H,31,32,33);5-7,9-12,15-16H,4,8,13-14,17H2,1-3H3,(H,27,28,29);5-8,16H,2-4,9-14H2,1H3;4-5,8-9,12,14H,6-7,10-11,13H2,1-3H3;1H
InChIKeyAHGHSALVRLMSSJ-UHFFFAOYSA-N
XLogP15.89
TPSA310.48 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001705.04
LogP ≤ 515.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-(4-acetylpiperazin-1-yl)-5-(piperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile;2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide;N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-acetylpiperazin-1-yl)-5-(piperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile;2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide;N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide;molecular hydrogen?
The IUPAC name of 4-[2-(4-acetylpiperazin-1-yl)-5-(piperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile;2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide;N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide;molecular hydrogen (CID 157114696) is 4-[2-(4-acetylpiperazin-1-yl)-5-(piperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile;2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide;N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide;molecular hydrogen.
What is the SMILES notation for 4-[2-(4-acetylpiperazin-1-yl)-5-(piperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile;2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide;N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide;molecular hydrogen?
The canonical SMILES for 4-[2-(4-acetylpiperazin-1-yl)-5-(piperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile;2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide;N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide;molecular hydrogen is CC(=O)N1CCN(c2ncc(C(=O)N3CCCCC3)c(-c3ccc(C#N)cc3)n2)CC1.CC(C)CN(C)C(=O)c1cnc(N2CCCC2)nc1-c1ccccc1F.CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCCOC)nc1-c1ccccc1F.CCN(Cc1ccccc1)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc(C#N)cc1.[H][H].
What is the InChIKey of 4-[2-(4-acetylpiperazin-1-yl)-5-(piperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile;2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide;N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide;molecular hydrogen?
The InChIKey is AHGHSALVRLMSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O3.C25H29FN4O2.C23H26N6O2.C20H25FN4O.H2/c1-2-34(18-21-6-4-3-5-7-21)28(35)24-17-32-29(33-27(24)23-11-8-20(15-30)9-12-23)31-16-22-10-13-25-26(14-22)37-19-36-25;1-4-30(17-19-10-7-9-18(2)15-19)24(31)21-16-28-25(27-13-8-14-32-3)29-23(21)20-11-5-6-12-22(20)26;1-17(30)27-11-13-29(14-12-27)23-25-16-20(22(31)28-9-3-2-4-10-28)21(26-23)19-7-5-18(15-24)6-8-19;1-14(2)13-24(3)19(26)16-12-22-20(25-10-6-7-11-25)23-18(16)15-8-4-5-9-17(15)21;/h3-14,17H,2,16,18-19H2,1H3,(H,31,32,33);5-7,9-12,15-16H,4,8,13-14,17H2,1-3H3,(H,27,28,29);5-8,16H,2-4,9-14H2,1H3;4-5,8-9,12,14H,6-7,10-11,13H2,1-3H3;1H.
What are the key properties of 4-[2-(4-acetylpiperazin-1-yl)-5-(piperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile;2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide;N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide;molecular hydrogen?
4-[2-(4-acetylpiperazin-1-yl)-5-(piperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile;2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide;N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide;molecular hydrogen has a molecular weight of 1705.04 g/mol, XLogP of 15.89, 26 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-acetylpiperazin-1-yl)-5-(piperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile;2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-4-(4-cyanophenyl)-N-ethylpyrimidine-5-carboxamide;N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide;molecular hydrogen is sourced from PubChem (CID 157114696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).