N-(3-aminopropyl)-N-[(1R)-1-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-2,3-difluoro-4-methylbenzamide

C29H26ClF2N5O2 — CID 25151438

IUPACN-(3-aminopropyl)-N-[(1R)-1-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-2,3-difluoro-4-methylbenzamide
SMILESC#CC[C@H](c1nc2cc(Cl)ccc2c(=O)n1Nc1ccccc1)N(CCCN)C(=O)c1ccc(C)c(F)c1F
InChIInChI=1S/C29H26ClF2N5O2/c1-3-8-24(36(16-7-15-33)28(38)22-13-11-18(2)25(31)26(22)32)27-34-23-17-19(30)12-14-21(23)29(39)37(27)35-20-9-5-4-6-10-20/h1,4-6,9-14,17,24,35H,7-8,15-16,33H2,2H3/t24-/m1/s1
InChIKeyJOUODUPCUZHBNU-XMMPIXPASA-N
MW550.01 g/mol
LogP5.07
Rot. Bonds9

About N-(3-aminopropyl)-N-[(1R)-1-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-2,3-difluoro-4-methylbenzamide

N-(3-aminopropyl)-N-[(1R)-1-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-2,3-difluoro-4-methylbenzamide (PubChem CID 25151438) has the molecular formula C29H26ClF2N5O2 and a molecular weight of 550.01 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-2,3-difluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1R)-1-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-2,3-difluoro-4-methylbenzamide
PubChem CID25151438
Molecular FormulaC29H26ClF2N5O2
Molecular Weight550.01 g/mol
Exact Mass549.17
IUPAC NameN-(3-aminopropyl)-N-[(1R)-1-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-2,3-difluoro-4-methylbenzamide
SMILESC#CC[C@H](c1nc2cc(Cl)ccc2c(=O)n1Nc1ccccc1)N(CCCN)C(=O)c1ccc(C)c(F)c1F
InChIInChI=1S/C29H26ClF2N5O2/c1-3-8-24(36(16-7-15-33)28(38)22-13-11-18(2)25(31)26(22)32)27-34-23-17-19(30)12-14-21(23)29(39)37(27)35-20-9-5-4-6-10-20/h1,4-6,9-14,17,24,35H,7-8,15-16,33H2,2H3/t24-/m1/s1
InChIKeyJOUODUPCUZHBNU-XMMPIXPASA-N
XLogP5.07
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.01
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-2,3-difluoro-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-2,3-difluoro-4-methylbenzamide (CID 25151438) is N-(3-aminopropyl)-N-[(1R)-1-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-2,3-difluoro-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-2,3-difluoro-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-2,3-difluoro-4-methylbenzamide is C#CC[C@H](c1nc2cc(Cl)ccc2c(=O)n1Nc1ccccc1)N(CCCN)C(=O)c1ccc(C)c(F)c1F.
What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-2,3-difluoro-4-methylbenzamide?
The InChIKey is JOUODUPCUZHBNU-XMMPIXPASA-N. The full InChI is InChI=1S/C29H26ClF2N5O2/c1-3-8-24(36(16-7-15-33)28(38)22-13-11-18(2)25(31)26(22)32)27-34-23-17-19(30)12-14-21(23)29(39)37(27)35-20-9-5-4-6-10-20/h1,4-6,9-14,17,24,35H,7-8,15-16,33H2,2H3/t24-/m1/s1.
What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-2,3-difluoro-4-methylbenzamide?
N-(3-aminopropyl)-N-[(1R)-1-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-2,3-difluoro-4-methylbenzamide has a molecular weight of 550.01 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[(1R)-1-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-2,3-difluoro-4-methylbenzamide is sourced from PubChem (CID 25151438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).