N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C31H35F2N7O2 — CID 122666969

IUPACN-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3c4n(c5ccccc35)CCC(F)(F)C4)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C31H35F2N7O2/c1-6-28(41)35-22-17-23(27(42-5)18-25(22)39(4)16-15-38(2)3)37-30-34-13-11-21(36-30)29-20-9-7-8-10-24(20)40-14-12-31(32,33)19-26(29)40/h6-11,13,17-18H,1,12,14-16,19H2,2-5H3,(H,35,41)(H,34,36,37)
InChIKeyVBPGJDGSVLCPRS-UHFFFAOYSA-N
MW575.66 g/mol
LogP5.55
Rot. Bonds10

About N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 122666969) has the molecular formula C31H35F2N7O2 and a molecular weight of 575.66 g/mol. Its IUPAC name is N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
PubChem CID122666969
Molecular FormulaC31H35F2N7O2
Molecular Weight575.66 g/mol
Exact Mass575.28
IUPAC NameN-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3c4n(c5ccccc35)CCC(F)(F)C4)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C31H35F2N7O2/c1-6-28(41)35-22-17-23(27(42-5)18-25(22)39(4)16-15-38(2)3)37-30-34-13-11-21(36-30)29-20-9-7-8-10-24(20)40-14-12-31(32,33)19-26(29)40/h6-11,13,17-18H,1,12,14-16,19H2,2-5H3,(H,35,41)(H,34,36,37)
InChIKeyVBPGJDGSVLCPRS-UHFFFAOYSA-N
XLogP5.55
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.66
LogP ≤ 55.55
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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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 122666969) is N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3c4n(c5ccccc35)CCC(F)(F)C4)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is VBPGJDGSVLCPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N7O2/c1-6-28(41)35-22-17-23(27(42-5)18-25(22)39(4)16-15-38(2)3)37-30-34-13-11-21(36-30)29-20-9-7-8-10-24(20)40-14-12-31(32,33)19-26(29)40/h6-11,13,17-18H,1,12,14-16,19H2,2-5H3,(H,35,41)(H,34,36,37).
What are the key properties of N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 575.66 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 122666969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).