N-[5-[[4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methoxyphenyl]prop-2-enamide

C25H26N6O4 — CID 87055766

IUPACN-[5-[[4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C)c(Nc3ccccc3C(=O)C(=O)N(C)C)n2)ccc1OC
InChIInChI=1S/C25H26N6O4/c1-6-21(32)28-19-13-16(11-12-20(19)35-5)27-25-26-14-15(2)23(30-25)29-18-10-8-7-9-17(18)22(33)24(34)31(3)4/h6-14H,1H2,2-5H3,(H,28,32)(H2,26,27,29,30)
InChIKeyBUYIBJZIHKSKDT-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.68
Rot. Bonds9

About N-[5-[[4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methoxyphenyl]prop-2-enamide

N-[5-[[4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methoxyphenyl]prop-2-enamide (PubChem CID 87055766) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is N-[5-[[4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methoxyphenyl]prop-2-enamide
PubChem CID87055766
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC NameN-[5-[[4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C)c(Nc3ccccc3C(=O)C(=O)N(C)C)n2)ccc1OC
InChIInChI=1S/C25H26N6O4/c1-6-21(32)28-19-13-16(11-12-20(19)35-5)27-25-26-14-15(2)23(30-25)29-18-10-8-7-9-17(18)22(33)24(34)31(3)4/h6-14H,1H2,2-5H3,(H,28,32)(H2,26,27,29,30)
InChIKeyBUYIBJZIHKSKDT-UHFFFAOYSA-N
XLogP3.68
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-cyclopropyloxyphenyl]prop-2-enamide
CID 87055677
N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-fluoro-2-methoxyphenyl]prop-2-enamide
CID 87055269
N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 87055351
N-[3-[[5-chloro-4-[2-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 87055353
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
N-[3-[[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 161476240
1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 147927899
2-[2-[[5-chloro-2-[(2-oxo-1H-quinolin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide
CID 134224381
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 67978331
N-[2-[[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 154402660
2-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide
CID 87055760
N-[3-[[5-chloro-4-[2-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 87055513

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methoxyphenyl]prop-2-enamide (CID 87055766) is N-[5-[[4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C)c(Nc3ccccc3C(=O)C(=O)N(C)C)n2)ccc1OC.
What is the InChIKey of N-[5-[[4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methoxyphenyl]prop-2-enamide?
The InChIKey is BUYIBJZIHKSKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4/c1-6-21(32)28-19-13-16(11-12-20(19)35-5)27-25-26-14-15(2)23(30-25)29-18-10-8-7-9-17(18)22(33)24(34)31(3)4/h6-14H,1H2,2-5H3,(H,28,32)(H2,26,27,29,30).
What are the key properties of N-[5-[[4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methoxyphenyl]prop-2-enamide?
N-[5-[[4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methoxyphenyl]prop-2-enamide has a molecular weight of 474.52 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 87055766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).