N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

C27H28FN7O2 — CID 135369258

IUPACN-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-n3ccc4ccc(F)cc43)n2)c(OC)cc1N1CCN(C)CC1
InChIInChI=1S/C27H28FN7O2/c1-4-26(36)30-20-16-21(24(37-3)17-23(20)34-13-11-33(2)12-14-34)31-27-29-9-7-25(32-27)35-10-8-18-5-6-19(28)15-22(18)35/h4-10,15-17H,1,11-14H2,2-3H3,(H,30,36)(H,29,31,32)
InChIKeyXHIKSZOMMSPRAL-UHFFFAOYSA-N
MW501.57 g/mol
LogP4.19
Rot. Bonds7

About N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 135369258) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID135369258
Molecular FormulaC27H28FN7O2
Molecular Weight501.57 g/mol
Exact Mass501.23
IUPAC NameN-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-n3ccc4ccc(F)cc43)n2)c(OC)cc1N1CCN(C)CC1
InChIInChI=1S/C27H28FN7O2/c1-4-26(36)30-20-16-21(24(37-3)17-23(20)34-13-11-33(2)12-14-34)31-27-29-9-7-25(32-27)35-10-8-18-5-6-19(28)15-22(18)35/h4-10,15-17H,1,11-14H2,2-3H3,(H,30,36)(H,29,31,32)
InChIKeyXHIKSZOMMSPRAL-UHFFFAOYSA-N
XLogP4.19
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 137421767
N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide
CID 130197187
N-[2-(dimethylamino)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 135369116
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-[[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-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]naphthalene-1-carboxamide
CID 155562538
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-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-2-pyridinyl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 169287099
N-[5-[[6-[(3R)-3-(4-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 155696460
N-[5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxy-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide
CID 162512900
6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide
CID 177379829
N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide
CID 141461609

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 135369258) is N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4ccc(F)cc43)n2)c(OC)cc1N1CCN(C)CC1.
What is the InChIKey of N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is XHIKSZOMMSPRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-4-26(36)30-20-16-21(24(37-3)17-23(20)34-13-11-33(2)12-14-34)31-27-29-9-7-25(32-27)35-10-8-18-5-6-19(28)15-22(18)35/h4-10,15-17H,1,11-14H2,2-3H3,(H,30,36)(H,29,31,32).
What are the key properties of N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 501.57 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 135369258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).