N-[3-[[5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-3-(6-hydrazinylpyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-5-tert-butylthiophene-2-carboxamide

C52H50F3N15O2S — CID 89337149

IUPACN-[3-[[5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-3-(6-hydrazinylpyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-5-tert-butylthiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(C(C)(C)C)s2)cc1Nc1ncc(-c2ccc(NC(=O)c3cc(N4CCNCC4)cc(C(F)(F)F)c3)cc2Nc2ncccc2-c2cc(N)ncn2)cc1-c1cc(NN)ncn1
InChIInChI=1S/C52H50F3N15O2S/c1-29-7-8-33(66-50(72)43-11-12-44(73-43)51(2,3)4)22-39(29)67-48-38(41-25-46(69-57)64-28-62-41)20-31(26-60-48)36-10-9-34(23-42(36)68-47-37(6-5-13-59-47)40-24-45(56)63-27-61-40)65-49(71)30-18-32(52(53,54)55)21-35(19-30)70-16-14-58-15-17-70/h5-13,18-28,58H,14-17,57H2,1-4H3,(H,59,68)(H,60,67)(H,65,71)(H,66,72)(H2,56,61,63)(H,62,64,69)
InChIKeyRSYGKPLGYXBWEH-UHFFFAOYSA-N
MW1006.14 g/mol
LogP10.01
Rot. Bonds13

About N-[3-[[5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-3-(6-hydrazinylpyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-5-tert-butylthiophene-2-carboxamide

N-[3-[[5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-3-(6-hydrazinylpyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-5-tert-butylthiophene-2-carboxamide (PubChem CID 89337149) has the molecular formula C52H50F3N15O2S and a molecular weight of 1006.14 g/mol. Its IUPAC name is N-[3-[[5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-3-(6-hydrazinylpyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-5-tert-butylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-3-(6-hydrazinylpyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-5-tert-butylthiophene-2-carboxamide
PubChem CID89337149
Molecular FormulaC52H50F3N15O2S
Molecular Weight1006.14 g/mol
Exact Mass1005.39
IUPAC NameN-[3-[[5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-3-(6-hydrazinylpyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-5-tert-butylthiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(C(C)(C)C)s2)cc1Nc1ncc(-c2ccc(NC(=O)c3cc(N4CCNCC4)cc(C(F)(F)F)c3)cc2Nc2ncccc2-c2cc(N)ncn2)cc1-c1cc(NN)ncn1
InChIInChI=1S/C52H50F3N15O2S/c1-29-7-8-33(66-50(72)43-11-12-44(73-43)51(2,3)4)22-39(29)67-48-38(41-25-46(69-57)64-28-62-41)20-31(26-60-48)36-10-9-34(23-42(36)68-47-37(6-5-13-59-47)40-24-45(56)63-27-61-40)65-49(71)30-18-32(52(53,54)55)21-35(19-30)70-16-14-58-15-17-70/h5-13,18-28,58H,14-17,57H2,1-4H3,(H,59,68)(H,60,67)(H,65,71)(H,66,72)(H2,56,61,63)(H,62,64,69)
InChIKeyRSYGKPLGYXBWEH-UHFFFAOYSA-N
XLogP10.01
TPSA238.94 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001006.14
LogP ≤ 510.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-[[5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-3-(6-hydrazinylpyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-5-tert-butylthiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-3-(6-hydrazinylpyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-5-tert-butylthiophene-2-carboxamide?
The IUPAC name of N-[3-[[5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-3-(6-hydrazinylpyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-5-tert-butylthiophene-2-carboxamide (CID 89337149) is N-[3-[[5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-3-(6-hydrazinylpyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-5-tert-butylthiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-3-(6-hydrazinylpyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-5-tert-butylthiophene-2-carboxamide?
The canonical SMILES for N-[3-[[5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-3-(6-hydrazinylpyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-5-tert-butylthiophene-2-carboxamide is Cc1ccc(NC(=O)c2ccc(C(C)(C)C)s2)cc1Nc1ncc(-c2ccc(NC(=O)c3cc(N4CCNCC4)cc(C(F)(F)F)c3)cc2Nc2ncccc2-c2cc(N)ncn2)cc1-c1cc(NN)ncn1.
What is the InChIKey of N-[3-[[5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-3-(6-hydrazinylpyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-5-tert-butylthiophene-2-carboxamide?
The InChIKey is RSYGKPLGYXBWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50F3N15O2S/c1-29-7-8-33(66-50(72)43-11-12-44(73-43)51(2,3)4)22-39(29)67-48-38(41-25-46(69-57)64-28-62-41)20-31(26-60-48)36-10-9-34(23-42(36)68-47-37(6-5-13-59-47)40-24-45(56)63-27-61-40)65-49(71)30-18-32(52(53,54)55)21-35(19-30)70-16-14-58-15-17-70/h5-13,18-28,58H,14-17,57H2,1-4H3,(H,59,68)(H,60,67)(H,65,71)(H,66,72)(H2,56,61,63)(H,62,64,69).
What are the key properties of N-[3-[[5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-3-(6-hydrazinylpyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-5-tert-butylthiophene-2-carboxamide?
N-[3-[[5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-3-(6-hydrazinylpyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-5-tert-butylthiophene-2-carboxamide has a molecular weight of 1006.14 g/mol, XLogP of 10.01, 13 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-3-(6-hydrazinylpyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-5-tert-butylthiophene-2-carboxamide is sourced from PubChem (CID 89337149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).