N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide

C29H32N6O3 — CID 162664111

IUPACN-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1OCCN(C)C
InChIInChI=1S/C29H32N6O3/c1-5-28(36)31-24-16-23(26(37-4)17-27(24)38-15-14-34(2)3)33-29-30-13-12-22(32-29)21-18-35(19-10-11-19)25-9-7-6-8-20(21)25/h5-9,12-13,16-19H,1,10-11,14-15H2,2-4H3,(H,31,36)(H,30,32,33)
InChIKeyFSUIAZJSIDRSAY-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.25
Rot. Bonds11

About N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide (PubChem CID 162664111) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
PubChem CID162664111
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC NameN-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1OCCN(C)C
InChIInChI=1S/C29H32N6O3/c1-5-28(36)31-24-16-23(26(37-4)17-27(24)38-15-14-34(2)3)33-29-30-13-12-22(32-29)21-18-35(19-10-11-19)25-9-7-6-8-20(21)25/h5-9,12-13,16-19H,1,10-11,14-15H2,2-4H3,(H,31,36)(H,30,32,33)
InChIKeyFSUIAZJSIDRSAY-UHFFFAOYSA-N
XLogP5.25
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.25
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-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide (CID 162664111) is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1OCCN(C)C.
What is the InChIKey of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is FSUIAZJSIDRSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-5-28(36)31-24-16-23(26(37-4)17-27(24)38-15-14-34(2)3)33-29-30-13-12-22(32-29)21-18-35(19-10-11-19)25-9-7-6-8-20(21)25/h5-9,12-13,16-19H,1,10-11,14-15H2,2-4H3,(H,31,36)(H,30,32,33).
What are the key properties of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 512.61 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 162664111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).