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

C29H35N7O2 — CID 86677253

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H35N7O2/c1-8-27(37)31-22-15-23(26(38-7)16-25(22)35(5)14-13-34(3)4)32-29-30-17-19(2)28(33-29)21-18-36(6)24-12-10-9-11-20(21)24/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H,30,32,33)
InChIKeyFCHHBDZWKNCHCB-UHFFFAOYSA-N
MW513.65 g/mol
LogP4.82
Rot. Bonds10

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 86677253) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID86677253
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H35N7O2/c1-8-27(37)31-22-15-23(26(38-7)16-25(22)35(5)14-13-34(3)4)32-29-30-17-19(2)28(33-29)21-18-36(6)24-12-10-9-11-20(21)24/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H,30,32,33)
InChIKeyFCHHBDZWKNCHCB-UHFFFAOYSA-N
XLogP4.82
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.82
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-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 86677253) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is FCHHBDZWKNCHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-8-27(37)31-22-15-23(26(38-7)16-25(22)35(5)14-13-34(3)4)32-29-30-17-19(2)28(33-29)21-18-36(6)24-12-10-9-11-20(21)24/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H,30,32,33).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 513.65 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 86677253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).