N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(prop-2-enoylamino)benzamide

C29H23ClN6O2 — CID 155921946

IUPACN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1
InChIInChI=1S/C29H23ClN6O2/c1-3-26(37)33-19-12-9-18(10-13-19)28(38)34-20-11-8-17(2)25(14-20)35-29-32-16-23(30)27(36-29)22-15-31-24-7-5-4-6-21(22)24/h3-16,31H,1H2,2H3,(H,33,37)(H,34,38)(H,32,35,36)
InChIKeyOHOSYPVIDYXWQF-UHFFFAOYSA-N
MW523.00 g/mol
LogP6.71
Rot. Bonds7

About N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(prop-2-enoylamino)benzamide

N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(prop-2-enoylamino)benzamide (PubChem CID 155921946) has the molecular formula C29H23ClN6O2 and a molecular weight of 523.00 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(prop-2-enoylamino)benzamide
PubChem CID155921946
Molecular FormulaC29H23ClN6O2
Molecular Weight523.00 g/mol
Exact Mass522.16
IUPAC NameN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1
InChIInChI=1S/C29H23ClN6O2/c1-3-26(37)33-19-12-9-18(10-13-19)28(38)34-20-11-8-17(2)25(14-20)35-29-32-16-23(30)27(36-29)22-15-31-24-7-5-4-6-21(22)24/h3-16,31H,1H2,2H3,(H,33,37)(H,34,38)(H,32,35,36)
InChIKeyOHOSYPVIDYXWQF-UHFFFAOYSA-N
XLogP6.71
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.00
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(prop-2-enoylamino)benzamide (CID 155921946) is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.
What is the InChIKey of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(prop-2-enoylamino)benzamide?
The InChIKey is OHOSYPVIDYXWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN6O2/c1-3-26(37)33-19-12-9-18(10-13-19)28(38)34-20-11-8-17(2)25(14-20)35-29-32-16-23(30)27(36-29)22-15-31-24-7-5-4-6-21(22)24/h3-16,31H,1H2,2H3,(H,33,37)(H,34,38)(H,32,35,36).
What are the key properties of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(prop-2-enoylamino)benzamide?
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(prop-2-enoylamino)benzamide has a molecular weight of 523.00 g/mol, XLogP of 6.71, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 155921946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).