2-[2-amino-4-methoxy-5-[[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide

C28H30N6O3 — CID 166790852

IUPAC2-[2-amino-4-methoxy-5-[[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
SMILESC=C(C(N)=O)c1cc(Nc2nccc(-c3c4n(c5ccccc35)CC(OC)CC4)n2)c(OC)c(C)c1N
InChIInChI=1S/C28H30N6O3/c1-15(27(30)35)19-13-21(26(37-4)16(2)25(19)29)33-28-31-12-11-20(32-28)24-18-7-5-6-8-22(18)34-14-17(36-3)9-10-23(24)34/h5-8,11-13,17H,1,9-10,14,29H2,2-4H3,(H2,30,35)(H,31,32,33)
InChIKeyQJPJDLYPCULMGF-UHFFFAOYSA-N
MW498.59 g/mol
LogP4.20
Rot. Bonds7

About 2-[2-amino-4-methoxy-5-[[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide

2-[2-amino-4-methoxy-5-[[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide (PubChem CID 166790852) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-[2-amino-4-methoxy-5-[[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide.

Molecular Properties

Compound Name2-[2-amino-4-methoxy-5-[[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
PubChem CID166790852
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name2-[2-amino-4-methoxy-5-[[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
SMILESC=C(C(N)=O)c1cc(Nc2nccc(-c3c4n(c5ccccc35)CC(OC)CC4)n2)c(OC)c(C)c1N
InChIInChI=1S/C28H30N6O3/c1-15(27(30)35)19-13-21(26(37-4)16(2)25(19)29)33-28-31-12-11-20(32-28)24-18-7-5-6-8-22(18)34-14-17(36-3)9-10-23(24)34/h5-8,11-13,17H,1,9-10,14,29H2,2-4H3,(H2,30,35)(H,31,32,33)
InChIKeyQJPJDLYPCULMGF-UHFFFAOYSA-N
XLogP4.20
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-methoxy-5-[[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide?
The IUPAC name of 2-[2-amino-4-methoxy-5-[[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide (CID 166790852) is 2-[2-amino-4-methoxy-5-[[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide.
What is the SMILES notation for 2-[2-amino-4-methoxy-5-[[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide?
The canonical SMILES for 2-[2-amino-4-methoxy-5-[[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide is C=C(C(N)=O)c1cc(Nc2nccc(-c3c4n(c5ccccc35)CC(OC)CC4)n2)c(OC)c(C)c1N.
What is the InChIKey of 2-[2-amino-4-methoxy-5-[[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide?
The InChIKey is QJPJDLYPCULMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-15(27(30)35)19-13-21(26(37-4)16(2)25(19)29)33-28-31-12-11-20(32-28)24-18-7-5-6-8-22(18)34-14-17(36-3)9-10-23(24)34/h5-8,11-13,17H,1,9-10,14,29H2,2-4H3,(H2,30,35)(H,31,32,33).
What are the key properties of 2-[2-amino-4-methoxy-5-[[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide?
2-[2-amino-4-methoxy-5-[[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide has a molecular weight of 498.59 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-methoxy-5-[[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 166790852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).