4-[[5-chloro-4-[3-[(1-prop-2-enoylazetidin-3-yl)amino]phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

C29H32ClN7O3 — CID 72702953

IUPAC4-[[5-chloro-4-[3-[(1-prop-2-enoylazetidin-3-yl)amino]phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESC=CC(=O)N1CC(Nc2cccc(Oc3nc(Nc4ccc(C(=O)NC5CCN(C)CC5)cc4)ncc3Cl)c2)C1
InChIInChI=1S/C29H32ClN7O3/c1-3-26(38)37-17-23(18-37)32-22-5-4-6-24(15-22)40-28-25(30)16-31-29(35-28)34-20-9-7-19(8-10-20)27(39)33-21-11-13-36(2)14-12-21/h3-10,15-16,21,23,32H,1,11-14,17-18H2,2H3,(H,33,39)(H,31,34,35)
InChIKeyJQRGHEJKLKKCRF-UHFFFAOYSA-N
MW562.07 g/mol
LogP4.30
Rot. Bonds9

About 4-[[5-chloro-4-[3-[(1-prop-2-enoylazetidin-3-yl)amino]phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

4-[[5-chloro-4-[3-[(1-prop-2-enoylazetidin-3-yl)amino]phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 72702953) has the molecular formula C29H32ClN7O3 and a molecular weight of 562.07 g/mol. Its IUPAC name is 4-[[5-chloro-4-[3-[(1-prop-2-enoylazetidin-3-yl)amino]phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-[3-[(1-prop-2-enoylazetidin-3-yl)amino]phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID72702953
Molecular FormulaC29H32ClN7O3
Molecular Weight562.07 g/mol
Exact Mass561.23
IUPAC Name4-[[5-chloro-4-[3-[(1-prop-2-enoylazetidin-3-yl)amino]phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESC=CC(=O)N1CC(Nc2cccc(Oc3nc(Nc4ccc(C(=O)NC5CCN(C)CC5)cc4)ncc3Cl)c2)C1
InChIInChI=1S/C29H32ClN7O3/c1-3-26(38)37-17-23(18-37)32-22-5-4-6-24(15-22)40-28-25(30)16-31-29(35-28)34-20-9-7-19(8-10-20)27(39)33-21-11-13-36(2)14-12-21/h3-10,15-16,21,23,32H,1,11-14,17-18H2,2H3,(H,33,39)(H,31,34,35)
InChIKeyJQRGHEJKLKKCRF-UHFFFAOYSA-N
XLogP4.30
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.07
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[5-chloro-4-[3-[(1-prop-2-enoylazetidin-3-yl)amino]phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Related Compounds

1-[3-[3-(2-anilino-5-chloropyrimidin-4-yl)oxyanilino]azetidin-1-yl]prop-2-en-1-one
CID 141326168
1-[3-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 72703146
1-[4-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]piperidin-1-yl]prop-2-en-1-one
CID 72703144
4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 172634225
5-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]piperidin-1-yl]-N-hydroxypentanamide
CID 86292116
4-[[5-chloro-4-[[(3S)-5-hydroxy-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 134301586
N-[3-[5-chloro-2-[2-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 154985414
4-[[7-[(1-methylpiperidin-4-yl)amino]quinazolin-2-yl]amino]-N-propan-2-ylbenzamide
CID 67101940
4-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]butyl]-N-hydroxybenzamide
CID 86292311
4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 141326176
4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 118734735
4-[[5-chloro-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 134301546

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[3-[(1-prop-2-enoylazetidin-3-yl)amino]phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[5-chloro-4-[3-[(1-prop-2-enoylazetidin-3-yl)amino]phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 72702953) is 4-[[5-chloro-4-[3-[(1-prop-2-enoylazetidin-3-yl)amino]phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[5-chloro-4-[3-[(1-prop-2-enoylazetidin-3-yl)amino]phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[5-chloro-4-[3-[(1-prop-2-enoylazetidin-3-yl)amino]phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is C=CC(=O)N1CC(Nc2cccc(Oc3nc(Nc4ccc(C(=O)NC5CCN(C)CC5)cc4)ncc3Cl)c2)C1.
What is the InChIKey of 4-[[5-chloro-4-[3-[(1-prop-2-enoylazetidin-3-yl)amino]phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is JQRGHEJKLKKCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN7O3/c1-3-26(38)37-17-23(18-37)32-22-5-4-6-24(15-22)40-28-25(30)16-31-29(35-28)34-20-9-7-19(8-10-20)27(39)33-21-11-13-36(2)14-12-21/h3-10,15-16,21,23,32H,1,11-14,17-18H2,2H3,(H,33,39)(H,31,34,35).
What are the key properties of 4-[[5-chloro-4-[3-[(1-prop-2-enoylazetidin-3-yl)amino]phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
4-[[5-chloro-4-[3-[(1-prop-2-enoylazetidin-3-yl)amino]phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 562.07 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[3-[(1-prop-2-enoylazetidin-3-yl)amino]phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 72702953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).