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

C33H35ClN8O2 — CID 118618218

IUPACN-[5-[[4-[2-(5-chloro-3-pyridinyl)-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3c(-c4cncc(Cl)c4)n(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C33H35ClN8O2/c1-7-30(43)37-25-17-26(29(44-6)18-28(25)41(4)15-14-40(2)3)39-33-36-13-12-24(38-33)31-23-10-8-9-11-27(23)42(5)32(31)21-16-22(34)20-35-19-21/h7-13,16-20H,1,14-15H2,2-6H3,(H,37,43)(H,36,38,39)
InChIKeyKWLYMVLAQZSJPM-UHFFFAOYSA-N
MW611.15 g/mol
LogP6.23
Rot. Bonds11

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

N-[5-[[4-[2-(5-chloro-3-pyridinyl)-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118618218) has the molecular formula C33H35ClN8O2 and a molecular weight of 611.15 g/mol. Its IUPAC name is N-[5-[[4-[2-(5-chloro-3-pyridinyl)-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-[2-(5-chloro-3-pyridinyl)-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
PubChem CID118618218
Molecular FormulaC33H35ClN8O2
Molecular Weight611.15 g/mol
Exact Mass610.26
IUPAC NameN-[5-[[4-[2-(5-chloro-3-pyridinyl)-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3c(-c4cncc(Cl)c4)n(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C33H35ClN8O2/c1-7-30(43)37-25-17-26(29(44-6)18-28(25)41(4)15-14-40(2)3)39-33-36-13-12-24(38-33)31-23-10-8-9-11-27(23)42(5)32(31)21-16-22(34)20-35-19-21/h7-13,16-20H,1,14-15H2,2-6H3,(H,37,43)(H,36,38,39)
InChIKeyKWLYMVLAQZSJPM-UHFFFAOYSA-N
XLogP6.23
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.15
LogP ≤ 56.23
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-[5-[[4-[2-(5-chloro-3-pyridinyl)-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-[2-(5-chloro-3-pyridinyl)-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 118618218) is N-[5-[[4-[2-(5-chloro-3-pyridinyl)-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-[2-(5-chloro-3-pyridinyl)-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-[2-(5-chloro-3-pyridinyl)-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3c(-c4cncc(Cl)c4)n(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[4-[2-(5-chloro-3-pyridinyl)-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is KWLYMVLAQZSJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN8O2/c1-7-30(43)37-25-17-26(29(44-6)18-28(25)41(4)15-14-40(2)3)39-33-36-13-12-24(38-33)31-23-10-8-9-11-27(23)42(5)32(31)21-16-22(34)20-35-19-21/h7-13,16-20H,1,14-15H2,2-6H3,(H,37,43)(H,36,38,39).
What are the key properties of N-[5-[[4-[2-(5-chloro-3-pyridinyl)-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[4-[2-(5-chloro-3-pyridinyl)-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 611.15 g/mol, XLogP of 6.23, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[2-(5-chloro-3-pyridinyl)-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118618218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).