N-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]naphthalene-1-carboxamide

C30H31N7O3 — CID 155562538

IUPACN-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]naphthalene-1-carboxamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3cccc4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIInChI=1S/C30H31N7O3/c1-4-28(38)32-23-18-24(26(40-3)19-25(23)37-16-14-36(2)15-17-37)33-30-31-13-12-27(35-30)34-29(39)22-11-7-9-20-8-5-6-10-21(20)22/h4-13,18-19H,1,14-17H2,2-3H3,(H,32,38)(H2,31,33,34,35,39)
InChIKeyZZVIASMIOWABNB-UHFFFAOYSA-N
MW537.62 g/mol
LogP4.51
Rot. Bonds8

About N-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]naphthalene-1-carboxamide

N-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]naphthalene-1-carboxamide (PubChem CID 155562538) has the molecular formula C30H31N7O3 and a molecular weight of 537.62 g/mol. Its IUPAC name is N-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]naphthalene-1-carboxamide
PubChem CID155562538
Molecular FormulaC30H31N7O3
Molecular Weight537.62 g/mol
Exact Mass537.25
IUPAC NameN-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]naphthalene-1-carboxamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3cccc4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIInChI=1S/C30H31N7O3/c1-4-28(38)32-23-18-24(26(40-3)19-25(23)37-16-14-36(2)15-17-37)33-30-31-13-12-27(35-30)34-29(39)22-11-7-9-20-8-5-6-10-21(20)22/h4-13,18-19H,1,14-17H2,2-3H3,(H,32,38)(H2,31,33,34,35,39)
InChIKeyZZVIASMIOWABNB-UHFFFAOYSA-N
XLogP4.51
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]naphthalene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 126667225
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-[4-methoxy-5-[[4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 178090180
N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 135369258
N-[2-[4-(dimethylamino)-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide
CID 155538664
[3-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-5-yl]methanesulfonic acid
CID 138648279
N-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
CID 118352096
N-[2-[3-(azetidin-1-yl)azetidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 130412658
N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide
CID 155563732
N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-pyrrolidin-1-ylphenyl]prop-2-enamide
CID 162691933
N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 137421766
2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 129281932

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]naphthalene-1-carboxamide?
The IUPAC name of N-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]naphthalene-1-carboxamide (CID 155562538) is N-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]naphthalene-1-carboxamide?
The canonical SMILES for N-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]naphthalene-1-carboxamide is C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3cccc4ccccc34)n2)c(OC)cc1N1CCN(C)CC1.
What is the InChIKey of N-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]naphthalene-1-carboxamide?
The InChIKey is ZZVIASMIOWABNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O3/c1-4-28(38)32-23-18-24(26(40-3)19-25(23)37-16-14-36(2)15-17-37)33-30-31-13-12-27(35-30)34-29(39)22-11-7-9-20-8-5-6-10-21(20)22/h4-13,18-19H,1,14-17H2,2-3H3,(H,32,38)(H2,31,33,34,35,39).
What are the key properties of N-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]naphthalene-1-carboxamide?
N-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]naphthalene-1-carboxamide has a molecular weight of 537.62 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 155562538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).