N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C29H32FN7O2 — CID 137421767

IUPACN-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-n3ccc4cc(F)ccc43)n2)c(OC)cc1N1CCC(N(C)C)CC1
InChIInChI=1S/C29H32FN7O2/c1-5-28(38)32-22-17-23(26(39-4)18-25(22)36-13-10-21(11-14-36)35(2)3)33-29-31-12-8-27(34-29)37-15-9-19-16-20(30)6-7-24(19)37/h5-9,12,15-18,21H,1,10-11,13-14H2,2-4H3,(H,32,38)(H,31,33,34)
InChIKeyBNFDNJLWIHXHPQ-UHFFFAOYSA-N
MW529.62 g/mol
LogP4.97
Rot. Bonds8

About N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 137421767) has the molecular formula C29H32FN7O2 and a molecular weight of 529.62 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID137421767
Molecular FormulaC29H32FN7O2
Molecular Weight529.62 g/mol
Exact Mass529.26
IUPAC NameN-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-n3ccc4cc(F)ccc43)n2)c(OC)cc1N1CCC(N(C)C)CC1
InChIInChI=1S/C29H32FN7O2/c1-5-28(38)32-22-17-23(26(39-4)18-25(22)36-13-10-21(11-14-36)35(2)3)33-29-31-12-8-27(34-29)37-15-9-19-16-20(30)6-7-24(19)37/h5-9,12,15-18,21H,1,10-11,13-14H2,2-4H3,(H,32,38)(H,31,33,34)
InChIKeyBNFDNJLWIHXHPQ-UHFFFAOYSA-N
XLogP4.97
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.97
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-(dimethylamino)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 135369116
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-[3-(dimethylamino)pyrrolidin-1-yl]-3-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide
CID 141461609
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-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 118351806
N-[5-[[4-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide
CID 121269094
N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[(5-fluoro-4-quinolin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide
CID 118351834
N-[5-[[4-(4a-methyl-4H-quinolin-3-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 163855347
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-[5-[[4-[(1-acetylazetidin-3-yl)amino]-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 118464504
N-[5-[[5-chloro-4-[[1-(3-fluoropropyl)cyclopropyl]methoxy]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 159813072
N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[1-(1-methyl-5,6-dihydropyrazolo[3,4-b]pyridin-5-yl)azetidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 126711168

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 137421767) is N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4cc(F)ccc43)n2)c(OC)cc1N1CCC(N(C)C)CC1.
What is the InChIKey of N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is BNFDNJLWIHXHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O2/c1-5-28(38)32-22-17-23(26(39-4)18-25(22)36-13-10-21(11-14-36)35(2)3)33-29-31-12-8-27(34-29)37-15-9-19-16-20(30)6-7-24(19)37/h5-9,12,15-18,21H,1,10-11,13-14H2,2-4H3,(H,32,38)(H,31,33,34).
What are the key properties of N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 529.62 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 137421767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).