N-[4-[4-[5-[[(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropylbut-3-enoyl]amino]-2-methylphenyl]pyrimidin-2-yl]-2-pyridinyl]cyclopropanecarboxamide

C28H29N7O2 — CID 168929276

IUPACN-[4-[4-[5-[[(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropylbut-3-enoyl]amino]-2-methylphenyl]pyrimidin-2-yl]-2-pyridinyl]cyclopropanecarboxamide
SMILESCc1ccc(NC(=O)C(/C=C(\N)C2CC2)=C/N)cc1-c1ccnc(-c2ccnc(NC(=O)C3CC3)c2)n1
InChIInChI=1S/C28H29N7O2/c1-16-2-7-21(33-28(37)20(15-29)12-23(30)17-3-4-17)14-22(16)24-9-11-32-26(34-24)19-8-10-31-25(13-19)35-27(36)18-5-6-18/h2,7-15,17-18H,3-6,29-30H2,1H3,(H,33,37)(H,31,35,36)/b20-15+,23-12-
InChIKeyZLWRKTWKFLVXCS-MUAXHQNSSA-N
MW495.59 g/mol
LogP3.90
Rot. Bonds8

About N-[4-[4-[5-[[(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropylbut-3-enoyl]amino]-2-methylphenyl]pyrimidin-2-yl]-2-pyridinyl]cyclopropanecarboxamide

N-[4-[4-[5-[[(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropylbut-3-enoyl]amino]-2-methylphenyl]pyrimidin-2-yl]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 168929276) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is N-[4-[4-[5-[[(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropylbut-3-enoyl]amino]-2-methylphenyl]pyrimidin-2-yl]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[5-[[(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropylbut-3-enoyl]amino]-2-methylphenyl]pyrimidin-2-yl]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID168929276
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC NameN-[4-[4-[5-[[(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropylbut-3-enoyl]amino]-2-methylphenyl]pyrimidin-2-yl]-2-pyridinyl]cyclopropanecarboxamide
SMILESCc1ccc(NC(=O)C(/C=C(\N)C2CC2)=C/N)cc1-c1ccnc(-c2ccnc(NC(=O)C3CC3)c2)n1
InChIInChI=1S/C28H29N7O2/c1-16-2-7-21(33-28(37)20(15-29)12-23(30)17-3-4-17)14-22(16)24-9-11-32-26(34-24)19-8-10-31-25(13-19)35-27(36)18-5-6-18/h2,7-15,17-18H,3-6,29-30H2,1H3,(H,33,37)(H,31,35,36)/b20-15+,23-12-
InChIKeyZLWRKTWKFLVXCS-MUAXHQNSSA-N
XLogP3.90
TPSA148.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[4-[4-[5-[[(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropylbut-3-enoyl]amino]-2-methylphenyl]pyrimidin-2-yl]-2-pyridinyl]cyclopropanecarboxamide with MolForge

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Related Compounds

(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropyl-N-[4-methyl-3-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]phenyl]but-3-enamide
CID 168929307
N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide
CID 168930367
2-(2-cyanopropan-2-yl)-N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 168930124
N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-methylphenyl]-5-cyclopropylpyridazine-3-carboxamide
CID 176572579
N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-5-cyclopropylpyridazine-3-carboxamide
CID 176572347
2,2,2-trichloroethyl N-[3-[2-[2-(methoxycarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]carbamate
CID 168928456
N-[3-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-2-yl]-4-methylphenyl]-2-(1-propylcyclopropyl)pyridine-4-carboxamide
CID 168930170
N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 176572432
N-[3-[2-(2-acetamido-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 176572506
N-[4-[4-[5-[[(E,2E)-5,5-difluoro-2-[(2Z)-2-fluoroiminoethylidene]pent-3-enoyl]amino]-2-methylphenyl]-6-ethoxy-2-pyridinyl]-2-pyridinyl]cyclopropanecarboxamide
CID 168929359
N-[3-[5-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyridazin-3-yl]-4-methylphenyl]-5-cyclopropyl-1-methylpyrazole-3-carboxamide
CID 169024658
N-[3-[5-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyrazine-2-carboxamide
CID 176572342

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[5-[[(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropylbut-3-enoyl]amino]-2-methylphenyl]pyrimidin-2-yl]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[5-[[(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropylbut-3-enoyl]amino]-2-methylphenyl]pyrimidin-2-yl]-2-pyridinyl]cyclopropanecarboxamide (CID 168929276) is N-[4-[4-[5-[[(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropylbut-3-enoyl]amino]-2-methylphenyl]pyrimidin-2-yl]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[5-[[(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropylbut-3-enoyl]amino]-2-methylphenyl]pyrimidin-2-yl]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[5-[[(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropylbut-3-enoyl]amino]-2-methylphenyl]pyrimidin-2-yl]-2-pyridinyl]cyclopropanecarboxamide is Cc1ccc(NC(=O)C(/C=C(\N)C2CC2)=C/N)cc1-c1ccnc(-c2ccnc(NC(=O)C3CC3)c2)n1.
What is the InChIKey of N-[4-[4-[5-[[(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropylbut-3-enoyl]amino]-2-methylphenyl]pyrimidin-2-yl]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is ZLWRKTWKFLVXCS-MUAXHQNSSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-16-2-7-21(33-28(37)20(15-29)12-23(30)17-3-4-17)14-22(16)24-9-11-32-26(34-24)19-8-10-31-25(13-19)35-27(36)18-5-6-18/h2,7-15,17-18H,3-6,29-30H2,1H3,(H,33,37)(H,31,35,36)/b20-15+,23-12-.
What are the key properties of N-[4-[4-[5-[[(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropylbut-3-enoyl]amino]-2-methylphenyl]pyrimidin-2-yl]-2-pyridinyl]cyclopropanecarboxamide?
N-[4-[4-[5-[[(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropylbut-3-enoyl]amino]-2-methylphenyl]pyrimidin-2-yl]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 495.59 g/mol, XLogP of 3.90, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[5-[[(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropylbut-3-enoyl]amino]-2-methylphenyl]pyrimidin-2-yl]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 168929276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).