(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropyl-N-[4-methyl-3-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]phenyl]but-3-enamide

C25H27N7O — CID 168929307

IUPAC(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropyl-N-[4-methyl-3-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]phenyl]but-3-enamide
SMILESCNc1cc(-c2ccnc(-c3cc(NC(=O)C(/C=C(\N)C4CC4)=C/N)ccc3C)n2)ccn1
InChIInChI=1S/C25H27N7O/c1-15-3-6-19(31-25(33)18(14-26)11-21(27)16-4-5-16)13-20(15)24-30-10-8-22(32-24)17-7-9-29-23(12-17)28-2/h3,6-14,16H,4-5,26-27H2,1-2H3,(H,28,29)(H,31,33)/b18-14+,21-11-
InChIKeyUZCPNGGHGSXYJS-ZVAIREDMSA-N
MW441.54 g/mol
LogP3.59
Rot. Bonds7

About (Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropyl-N-[4-methyl-3-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]phenyl]but-3-enamide

(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropyl-N-[4-methyl-3-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]phenyl]but-3-enamide (PubChem CID 168929307) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is (Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropyl-N-[4-methyl-3-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]phenyl]but-3-enamide.

Molecular Properties

Compound Name(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropyl-N-[4-methyl-3-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]phenyl]but-3-enamide
PubChem CID168929307
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropyl-N-[4-methyl-3-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]phenyl]but-3-enamide
SMILESCNc1cc(-c2ccnc(-c3cc(NC(=O)C(/C=C(\N)C4CC4)=C/N)ccc3C)n2)ccn1
InChIInChI=1S/C25H27N7O/c1-15-3-6-19(31-25(33)18(14-26)11-21(27)16-4-5-16)13-20(15)24-30-10-8-22(32-24)17-7-9-29-23(12-17)28-2/h3,6-14,16H,4-5,26-27H2,1-2H3,(H,28,29)(H,31,33)/b18-14+,21-11-
InChIKeyUZCPNGGHGSXYJS-ZVAIREDMSA-N
XLogP3.59
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.59
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'}

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Related Compounds

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
N-[3-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-2-yl]-4-methylphenyl]-2-(1-propylcyclopropyl)pyridine-4-carboxamide
CID 168930170
N-[4-[2-[2-methyl-5-(methylamino)phenyl]pyrimidin-4-yl]-2-pyridinyl]acetamide;2-(trifluoromethyl)pyridine-4-carbaldehyde
CID 168930442
methyl N-[4-[2-(5-amino-2-methylphenyl)pyrimidin-4-yl]-2-pyridinyl]carbamate
CID 168929213
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
2,2,2-trichloroethyl N-[6-methyl-5-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]-3-pyridinyl]carbamate
CID 168928631
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-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-5-cyclopropylpyridazine-3-carboxamide
CID 176572347
N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 176572432
N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-methylphenyl]-5-cyclopropylpyridazine-3-carboxamide
CID 176572579
(Z,2E)-4-amino-2-(aminomethylidene)-N-[3-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-4-methylphenyl]-5-fluoro-5-methylhex-3-enamide
CID 155216212

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropyl-N-[4-methyl-3-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]phenyl]but-3-enamide?
The IUPAC name of (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) is (Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropyl-N-[4-methyl-3-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]phenyl]but-3-enamide.
What is the SMILES notation for (Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropyl-N-[4-methyl-3-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]phenyl]but-3-enamide?
The canonical SMILES for (Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropyl-N-[4-methyl-3-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]phenyl]but-3-enamide is CNc1cc(-c2ccnc(-c3cc(NC(=O)C(/C=C(\N)C4CC4)=C/N)ccc3C)n2)ccn1.
What is the InChIKey of (Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropyl-N-[4-methyl-3-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]phenyl]but-3-enamide?
The InChIKey is UZCPNGGHGSXYJS-ZVAIREDMSA-N. The full InChI is InChI=1S/C25H27N7O/c1-15-3-6-19(31-25(33)18(14-26)11-21(27)16-4-5-16)13-20(15)24-30-10-8-22(32-24)17-7-9-29-23(12-17)28-2/h3,6-14,16H,4-5,26-27H2,1-2H3,(H,28,29)(H,31,33)/b18-14+,21-11-.
What are the key properties of (Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropyl-N-[4-methyl-3-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]phenyl]but-3-enamide?
(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropyl-N-[4-methyl-3-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]phenyl]but-3-enamide has a molecular weight of 441.54 g/mol, XLogP of 3.59, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropyl-N-[4-methyl-3-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]phenyl]but-3-enamide is sourced from PubChem (CID 168929307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).