N-[3-[[5-(1,1-difluoropentyl)-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide

C25H28F2N6O2 — CID 139565426

IUPACN-[3-[[5-(1,1-difluoropentyl)-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(N(C)c2nc(Nc3ccc(OC)nc3)ncc2C(F)(F)CCCC)c1
InChIInChI=1S/C25H28F2N6O2/c1-5-7-13-25(26,27)20-16-29-24(31-18-11-12-22(35-4)28-15-18)32-23(20)33(3)19-10-8-9-17(14-19)30-21(34)6-2/h6,8-12,14-16H,2,5,7,13H2,1,3-4H3,(H,30,34)(H,29,31,32)
InChIKeySCBSIIRETWZBKJ-UHFFFAOYSA-N
MW482.54 g/mol
LogP5.80
Rot. Bonds11

About N-[3-[[5-(1,1-difluoropentyl)-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide

N-[3-[[5-(1,1-difluoropentyl)-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide (PubChem CID 139565426) has the molecular formula C25H28F2N6O2 and a molecular weight of 482.54 g/mol. Its IUPAC name is N-[3-[[5-(1,1-difluoropentyl)-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-(1,1-difluoropentyl)-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide
PubChem CID139565426
Molecular FormulaC25H28F2N6O2
Molecular Weight482.54 g/mol
Exact Mass482.22
IUPAC NameN-[3-[[5-(1,1-difluoropentyl)-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(N(C)c2nc(Nc3ccc(OC)nc3)ncc2C(F)(F)CCCC)c1
InChIInChI=1S/C25H28F2N6O2/c1-5-7-13-25(26,27)20-16-29-24(31-18-11-12-22(35-4)28-15-18)32-23(20)33(3)19-10-8-9-17(14-19)30-21(34)6-2/h6,8-12,14-16H,2,5,7,13H2,1,3-4H3,(H,30,34)(H,29,31,32)
InChIKeySCBSIIRETWZBKJ-UHFFFAOYSA-N
XLogP5.80
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[5-cyano-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-prop-2-enoylamino]phenyl]prop-2-enamide
CID 59174623
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide
CID 90244576
N-[3-[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59174589
1-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 89432436
N-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 59174427
N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 148718366
N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 142373603
N-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174686
N-[3-[[2-[2-methoxy-4-(4-pentylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 172846448
N-[3-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-ethyl-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145135680
[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 158596740

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(1,1-difluoropentyl)-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-(1,1-difluoropentyl)-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide (CID 139565426) is N-[3-[[5-(1,1-difluoropentyl)-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-(1,1-difluoropentyl)-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-(1,1-difluoropentyl)-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(N(C)c2nc(Nc3ccc(OC)nc3)ncc2C(F)(F)CCCC)c1.
What is the InChIKey of N-[3-[[5-(1,1-difluoropentyl)-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide?
The InChIKey is SCBSIIRETWZBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O2/c1-5-7-13-25(26,27)20-16-29-24(31-18-11-12-22(35-4)28-15-18)32-23(20)33(3)19-10-8-9-17(14-19)30-21(34)6-2/h6,8-12,14-16H,2,5,7,13H2,1,3-4H3,(H,30,34)(H,29,31,32).
What are the key properties of N-[3-[[5-(1,1-difluoropentyl)-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide?
N-[3-[[5-(1,1-difluoropentyl)-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide has a molecular weight of 482.54 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(1,1-difluoropentyl)-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 139565426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).