2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-4-yl-N-(4-propan-2-yl-2-pyridinyl)pyrimidin-4-amine;ethane;2-[(2R)-2-methylpyrrolidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

C43H59F5N12 — CID 144740207

IUPAC2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-4-yl-N-(4-propan-2-yl-2-pyridinyl)pyrimidin-4-amine;ethane;2-[(2R)-2-methylpyrrolidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESCC.CC(C)c1ccnc(Nc2cc(C3CCNCC3)nc(N3CCC(F)(F)C3)n2)c1.C[C@@H]1CCCN1c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCNCC2)n1
InChIInChI=1S/C21H28F2N6.C20H25F3N6.C2H6/c1-14(2)16-5-9-25-18(11-16)27-19-12-17(15-3-7-24-8-4-15)26-20(28-19)29-10-6-21(22,23)13-29;1-13-3-2-10-29(13)19-26-16(14-4-7-24-8-5-14)12-18(28-19)27-17-11-15(6-9-25-17)20(21,22)23;1-2/h5,9,11-12,14-15,24H,3-4,6-8,10,13H2,1-2H3,(H,25,26,27,28);6,9,11-14,24H,2-5,7-8,10H2,1H3,(H,25,26,27,28);1-2H3/t;13-;/m.1./s1
InChIKeyYOXGRZSPMNAOKV-KKJSLATMSA-N
MW839.02 g/mol
LogP9.17
Rot. Bonds9

About 2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-4-yl-N-(4-propan-2-yl-2-pyridinyl)pyrimidin-4-amine;ethane;2-[(2R)-2-methylpyrrolidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-4-yl-N-(4-propan-2-yl-2-pyridinyl)pyrimidin-4-amine;ethane;2-[(2R)-2-methylpyrrolidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 144740207) has the molecular formula C43H59F5N12 and a molecular weight of 839.02 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-4-yl-N-(4-propan-2-yl-2-pyridinyl)pyrimidin-4-amine;ethane;2-[(2R)-2-methylpyrrolidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-4-yl-N-(4-propan-2-yl-2-pyridinyl)pyrimidin-4-amine;ethane;2-[(2R)-2-methylpyrrolidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID144740207
Molecular FormulaC43H59F5N12
Molecular Weight839.02 g/mol
Exact Mass838.49
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-4-yl-N-(4-propan-2-yl-2-pyridinyl)pyrimidin-4-amine;ethane;2-[(2R)-2-methylpyrrolidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESCC.CC(C)c1ccnc(Nc2cc(C3CCNCC3)nc(N3CCC(F)(F)C3)n2)c1.C[C@@H]1CCCN1c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCNCC2)n1
InChIInChI=1S/C21H28F2N6.C20H25F3N6.C2H6/c1-14(2)16-5-9-25-18(11-16)27-19-12-17(15-3-7-24-8-4-15)26-20(28-19)29-10-6-21(22,23)13-29;1-13-3-2-10-29(13)19-26-16(14-4-7-24-8-5-14)12-18(28-19)27-17-11-15(6-9-25-17)20(21,22)23;1-2/h5,9,11-12,14-15,24H,3-4,6-8,10,13H2,1-2H3,(H,25,26,27,28);6,9,11-14,24H,2-5,7-8,10H2,1H3,(H,25,26,27,28);1-2H3/t;13-;/m.1./s1
InChIKeyYOXGRZSPMNAOKV-KKJSLATMSA-N
XLogP9.17
TPSA131.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.02
LogP ≤ 59.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-4-yl-N-(4-propan-2-yl-2-pyridinyl)pyrimidin-4-amine;ethane;2-[(2R)-2-methylpyrrolidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine with MolForge

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Related Compounds

2-isopropyl-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52949700
2-(piperidin-1-yl)-N-(5-(trifluoromethyl)pyrazin-2-yl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52943679
2-(piperidin-1-yl)-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52946049
6-piperidin-3-yl-2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 86342102
2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-3-yl-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 86342128
2-methyl-6-piperidin-3-yl-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 86342166
2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 117685215
Cdk4/6-IN-9
CID 163321923
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 166625744
5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 166627766
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 166627884
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 166628426

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-4-yl-N-(4-propan-2-yl-2-pyridinyl)pyrimidin-4-amine;ethane;2-[(2R)-2-methylpyrrolidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-4-yl-N-(4-propan-2-yl-2-pyridinyl)pyrimidin-4-amine;ethane;2-[(2R)-2-methylpyrrolidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (CID 144740207) is 2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-4-yl-N-(4-propan-2-yl-2-pyridinyl)pyrimidin-4-amine;ethane;2-[(2R)-2-methylpyrrolidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-4-yl-N-(4-propan-2-yl-2-pyridinyl)pyrimidin-4-amine;ethane;2-[(2R)-2-methylpyrrolidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-4-yl-N-(4-propan-2-yl-2-pyridinyl)pyrimidin-4-amine;ethane;2-[(2R)-2-methylpyrrolidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is CC.CC(C)c1ccnc(Nc2cc(C3CCNCC3)nc(N3CCC(F)(F)C3)n2)c1.C[C@@H]1CCCN1c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCNCC2)n1.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-4-yl-N-(4-propan-2-yl-2-pyridinyl)pyrimidin-4-amine;ethane;2-[(2R)-2-methylpyrrolidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is YOXGRZSPMNAOKV-KKJSLATMSA-N. The full InChI is InChI=1S/C21H28F2N6.C20H25F3N6.C2H6/c1-14(2)16-5-9-25-18(11-16)27-19-12-17(15-3-7-24-8-4-15)26-20(28-19)29-10-6-21(22,23)13-29;1-13-3-2-10-29(13)19-26-16(14-4-7-24-8-5-14)12-18(28-19)27-17-11-15(6-9-25-17)20(21,22)23;1-2/h5,9,11-12,14-15,24H,3-4,6-8,10,13H2,1-2H3,(H,25,26,27,28);6,9,11-14,24H,2-5,7-8,10H2,1H3,(H,25,26,27,28);1-2H3/t;13-;/m.1./s1.
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-4-yl-N-(4-propan-2-yl-2-pyridinyl)pyrimidin-4-amine;ethane;2-[(2R)-2-methylpyrrolidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-4-yl-N-(4-propan-2-yl-2-pyridinyl)pyrimidin-4-amine;ethane;2-[(2R)-2-methylpyrrolidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 839.02 g/mol, XLogP of 9.17, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-4-yl-N-(4-propan-2-yl-2-pyridinyl)pyrimidin-4-amine;ethane;2-[(2R)-2-methylpyrrolidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 144740207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).