N-[4-[4-[[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]anilino]quinazolin-6-yl]propanamide

C31H33N9O2 — CID 70701950

IUPACN-[4-[4-[[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]anilino]quinazolin-6-yl]propanamide
SMILESCCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(N)c4)cc3)c2c1
InChIInChI=1S/C31H33N9O2/c1-5-28(41)35-22-13-14-25-24(16-22)29(34-18-33-25)36-20-9-11-21(12-10-20)37-30(42)38-27-17-26(31(2,3)4)39-40(27)23-8-6-7-19(32)15-23/h6-18H,5,32H2,1-4H3,(H,35,41)(H,33,34,36)(H2,37,38,42)
InChIKeyPHACWCVXLRRZGX-UHFFFAOYSA-N
MW563.67 g/mol
LogP6.43
Rot. Bonds7

About N-[4-[4-[[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]anilino]quinazolin-6-yl]propanamide

N-[4-[4-[[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]anilino]quinazolin-6-yl]propanamide (PubChem CID 70701950) has the molecular formula C31H33N9O2 and a molecular weight of 563.67 g/mol. Its IUPAC name is N-[4-[4-[[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]anilino]quinazolin-6-yl]propanamide.

Molecular Properties

Compound NameN-[4-[4-[[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]anilino]quinazolin-6-yl]propanamide
PubChem CID70701950
Molecular FormulaC31H33N9O2
Molecular Weight563.67 g/mol
Exact Mass563.28
IUPAC NameN-[4-[4-[[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]anilino]quinazolin-6-yl]propanamide
SMILESCCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(N)c4)cc3)c2c1
InChIInChI=1S/C31H33N9O2/c1-5-28(41)35-22-13-14-25-24(16-22)29(34-18-33-25)36-20-9-11-21(12-10-20)37-30(42)38-27-17-26(31(2,3)4)39-40(27)23-8-6-7-19(32)15-23/h6-18H,5,32H2,1-4H3,(H,35,41)(H,33,34,36)(H2,37,38,42)
InChIKeyPHACWCVXLRRZGX-UHFFFAOYSA-N
XLogP6.43
TPSA151.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.67
LogP ≤ 56.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[4-[[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]anilino]quinazolin-6-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]anilino]quinazolin-6-yl]propanamide?
The IUPAC name of N-[4-[4-[[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]anilino]quinazolin-6-yl]propanamide (CID 70701950) is N-[4-[4-[[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]anilino]quinazolin-6-yl]propanamide.
What is the SMILES notation for N-[4-[4-[[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]anilino]quinazolin-6-yl]propanamide?
The canonical SMILES for N-[4-[4-[[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]anilino]quinazolin-6-yl]propanamide is CCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(N)c4)cc3)c2c1.
What is the InChIKey of N-[4-[4-[[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]anilino]quinazolin-6-yl]propanamide?
The InChIKey is PHACWCVXLRRZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N9O2/c1-5-28(41)35-22-13-14-25-24(16-22)29(34-18-33-25)36-20-9-11-21(12-10-20)37-30(42)38-27-17-26(31(2,3)4)39-40(27)23-8-6-7-19(32)15-23/h6-18H,5,32H2,1-4H3,(H,35,41)(H,33,34,36)(H2,37,38,42).
What are the key properties of N-[4-[4-[[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]anilino]quinazolin-6-yl]propanamide?
N-[4-[4-[[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]anilino]quinazolin-6-yl]propanamide has a molecular weight of 563.67 g/mol, XLogP of 6.43, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]anilino]quinazolin-6-yl]propanamide is sourced from PubChem (CID 70701950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).