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

C27H32N8O2 — CID 118578882

IUPACN-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC)nc1N(C)CCNC
InChIInChI=1S/C27H32N8O2/c1-6-24(36)30-21-16-22(26(37-7-2)33-25(21)34(4)15-14-28-3)32-27-29-13-12-20(31-27)19-17-35(5)23-11-9-8-10-18(19)23/h6,8-13,16-17,28H,1,7,14-15H2,2-5H3,(H,30,36)(H,29,31,32)
InChIKeyJKUFNGNKQXCEIB-UHFFFAOYSA-N
MW500.61 g/mol
LogP3.95
Rot. Bonds11

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

N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide (PubChem CID 118578882) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide
PubChem CID118578882
Molecular FormulaC27H32N8O2
Molecular Weight500.61 g/mol
Exact Mass500.26
IUPAC NameN-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC)nc1N(C)CCNC
InChIInChI=1S/C27H32N8O2/c1-6-24(36)30-21-16-22(26(37-7-2)33-25(21)34(4)15-14-28-3)32-27-29-13-12-20(31-27)19-17-35(5)23-11-9-8-10-18(19)23/h6,8-13,16-17,28H,1,7,14-15H2,2-5H3,(H,30,36)(H,29,31,32)
InChIKeyJKUFNGNKQXCEIB-UHFFFAOYSA-N
XLogP3.95
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 53.95
H-Bond Donors ≤ 53
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-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide (CID 118578882) is N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC)nc1N(C)CCNC.
What is the InChIKey of N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide?
The InChIKey is JKUFNGNKQXCEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-6-24(36)30-21-16-22(26(37-7-2)33-25(21)34(4)15-14-28-3)32-27-29-13-12-20(31-27)19-17-35(5)23-11-9-8-10-18(19)23/h6,8-13,16-17,28H,1,7,14-15H2,2-5H3,(H,30,36)(H,29,31,32).
What are the key properties of N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide?
N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide has a molecular weight of 500.61 g/mol, XLogP of 3.95, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 118578882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).