N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]prop-2-enamide

C27H31FN8O2 — CID 118578920

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(F)c(-c3cn(C)c4ccccc34)n2)c(OC)nc1N(C)CCN(C)C
InChIInChI=1S/C27H31FN8O2/c1-7-23(37)30-20-14-21(26(38-6)33-25(20)35(4)13-12-34(2)3)31-27-29-15-19(28)24(32-27)18-16-36(5)22-11-9-8-10-17(18)22/h7-11,14-16H,1,12-13H2,2-6H3,(H,30,37)(H,29,31,32)
InChIKeyLRTRHXJCVRMZEJ-UHFFFAOYSA-N
MW518.60 g/mol
LogP4.04
Rot. Bonds10

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]prop-2-enamide (PubChem CID 118578920) has the molecular formula C27H31FN8O2 and a molecular weight of 518.60 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]prop-2-enamide
PubChem CID118578920
Molecular FormulaC27H31FN8O2
Molecular Weight518.60 g/mol
Exact Mass518.26
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(F)c(-c3cn(C)c4ccccc34)n2)c(OC)nc1N(C)CCN(C)C
InChIInChI=1S/C27H31FN8O2/c1-7-23(37)30-20-14-21(26(38-6)33-25(20)35(4)13-12-34(2)3)31-27-29-15-19(28)24(32-27)18-16-36(5)22-11-9-8-10-17(18)22/h7-11,14-16H,1,12-13H2,2-6H3,(H,30,37)(H,29,31,32)
InChIKeyLRTRHXJCVRMZEJ-UHFFFAOYSA-N
XLogP4.04
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]prop-2-enamide (CID 118578920) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3cn(C)c4ccccc34)n2)c(OC)nc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]prop-2-enamide?
The InChIKey is LRTRHXJCVRMZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O2/c1-7-23(37)30-20-14-21(26(38-6)33-25(20)35(4)13-12-34(2)3)31-27-29-15-19(28)24(32-27)18-16-36(5)22-11-9-8-10-17(18)22/h7-11,14-16H,1,12-13H2,2-6H3,(H,30,37)(H,29,31,32).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]prop-2-enamide has a molecular weight of 518.60 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 118578920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).