N-[3-(2-cyanopropan-2-yl)benzoyl]-3-[[7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]quinazolin-4-yl]amino]-4-methylbenzamide;hydrochloride

C34H37ClN6O4 — CID 69275271

IUPACN-[3-(2-cyanopropan-2-yl)benzoyl]-3-[[7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]quinazolin-4-yl]amino]-4-methylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cc(OCCN3CCCC3CO)ccc12.Cl
InChIInChI=1S/C34H36N6O4.ClH/c1-22-9-10-24(33(43)39-32(42)23-6-4-7-25(16-23)34(2,3)20-35)17-29(22)38-31-28-12-11-27(18-30(28)36-21-37-31)44-15-14-40-13-5-8-26(40)19-41;/h4,6-7,9-12,16-18,21,26,41H,5,8,13-15,19H2,1-3H3,(H,36,37,38)(H,39,42,43);1H
InChIKeyPJFSTOJKRDKKNC-UHFFFAOYSA-N
MW629.16 g/mol
LogP5.31
Rot. Bonds10

About N-[3-(2-cyanopropan-2-yl)benzoyl]-3-[[7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]quinazolin-4-yl]amino]-4-methylbenzamide;hydrochloride

N-[3-(2-cyanopropan-2-yl)benzoyl]-3-[[7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]quinazolin-4-yl]amino]-4-methylbenzamide;hydrochloride (PubChem CID 69275271) has the molecular formula C34H37ClN6O4 and a molecular weight of 629.16 g/mol. Its IUPAC name is N-[3-(2-cyanopropan-2-yl)benzoyl]-3-[[7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]quinazolin-4-yl]amino]-4-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(2-cyanopropan-2-yl)benzoyl]-3-[[7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]quinazolin-4-yl]amino]-4-methylbenzamide;hydrochloride
PubChem CID69275271
Molecular FormulaC34H37ClN6O4
Molecular Weight629.16 g/mol
Exact Mass628.26
IUPAC NameN-[3-(2-cyanopropan-2-yl)benzoyl]-3-[[7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]quinazolin-4-yl]amino]-4-methylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cc(OCCN3CCCC3CO)ccc12.Cl
InChIInChI=1S/C34H36N6O4.ClH/c1-22-9-10-24(33(43)39-32(42)23-6-4-7-25(16-23)34(2,3)20-35)17-29(22)38-31-28-12-11-27(18-30(28)36-21-37-31)44-15-14-40-13-5-8-26(40)19-41;/h4,6-7,9-12,16-18,21,26,41H,5,8,13-15,19H2,1-3H3,(H,36,37,38)(H,39,42,43);1H
InChIKeyPJFSTOJKRDKKNC-UHFFFAOYSA-N
XLogP5.31
TPSA140.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.16
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyanopropan-2-yl)benzoyl]-3-[[7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]quinazolin-4-yl]amino]-4-methylbenzamide;hydrochloride?
The IUPAC name of N-[3-(2-cyanopropan-2-yl)benzoyl]-3-[[7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]quinazolin-4-yl]amino]-4-methylbenzamide;hydrochloride (CID 69275271) is N-[3-(2-cyanopropan-2-yl)benzoyl]-3-[[7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]quinazolin-4-yl]amino]-4-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[3-(2-cyanopropan-2-yl)benzoyl]-3-[[7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]quinazolin-4-yl]amino]-4-methylbenzamide;hydrochloride?
The canonical SMILES for N-[3-(2-cyanopropan-2-yl)benzoyl]-3-[[7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]quinazolin-4-yl]amino]-4-methylbenzamide;hydrochloride is Cc1ccc(C(=O)NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cc(OCCN3CCCC3CO)ccc12.Cl.
What is the InChIKey of N-[3-(2-cyanopropan-2-yl)benzoyl]-3-[[7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]quinazolin-4-yl]amino]-4-methylbenzamide;hydrochloride?
The InChIKey is PJFSTOJKRDKKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O4.ClH/c1-22-9-10-24(33(43)39-32(42)23-6-4-7-25(16-23)34(2,3)20-35)17-29(22)38-31-28-12-11-27(18-30(28)36-21-37-31)44-15-14-40-13-5-8-26(40)19-41;/h4,6-7,9-12,16-18,21,26,41H,5,8,13-15,19H2,1-3H3,(H,36,37,38)(H,39,42,43);1H.
What are the key properties of N-[3-(2-cyanopropan-2-yl)benzoyl]-3-[[7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]quinazolin-4-yl]amino]-4-methylbenzamide;hydrochloride?
N-[3-(2-cyanopropan-2-yl)benzoyl]-3-[[7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]quinazolin-4-yl]amino]-4-methylbenzamide;hydrochloride has a molecular weight of 629.16 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-cyanopropan-2-yl)benzoyl]-3-[[7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]quinazolin-4-yl]amino]-4-methylbenzamide;hydrochloride is sourced from PubChem (CID 69275271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).