(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide

C35H46N6O2 — CID 70688626

IUPAC(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide
SMILESCc1[nH]ncc1CN(C(=O)CC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1
InChIInChI=1S/C35H46N6O2/c1-25-28(22-37-39-25)24-40(29-13-7-3-8-14-29)34(42)20-19-33(26-11-5-2-6-12-26)41-23-27-21-31(17-18-32(27)38-35(41)36)43-30-15-9-4-10-16-30/h4,9-10,15-18,21-22,26,29,33H,2-3,5-8,11-14,19-20,23-24H2,1H3,(H2,36,38)(H,37,39)/t33-/m0/s1
InChIKeyYAUSWTKLGZTLTH-XIFFEERXSA-N
MW582.79 g/mol
LogP7.36
Rot. Bonds10

About (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide

(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide (PubChem CID 70688626) has the molecular formula C35H46N6O2 and a molecular weight of 582.79 g/mol. Its IUPAC name is (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide.

Molecular Properties

Compound Name(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide
PubChem CID70688626
Molecular FormulaC35H46N6O2
Molecular Weight582.79 g/mol
Exact Mass582.37
IUPAC Name(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide
SMILESCc1[nH]ncc1CN(C(=O)CC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1
InChIInChI=1S/C35H46N6O2/c1-25-28(22-37-39-25)24-40(29-13-7-3-8-14-29)34(42)20-19-33(26-11-5-2-6-12-26)41-23-27-21-31(17-18-32(27)38-35(41)36)43-30-15-9-4-10-16-30/h4,9-10,15-18,21-22,26,29,33H,2-3,5-8,11-14,19-20,23-24H2,1H3,(H2,36,38)(H,37,39)/t33-/m0/s1
InChIKeyYAUSWTKLGZTLTH-XIFFEERXSA-N
XLogP7.36
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.79
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide?
The IUPAC name of (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide (CID 70688626) is (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide.
What is the SMILES notation for (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide?
The canonical SMILES for (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide is Cc1[nH]ncc1CN(C(=O)CC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1.
What is the InChIKey of (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide?
The InChIKey is YAUSWTKLGZTLTH-XIFFEERXSA-N. The full InChI is InChI=1S/C35H46N6O2/c1-25-28(22-37-39-25)24-40(29-13-7-3-8-14-29)34(42)20-19-33(26-11-5-2-6-12-26)41-23-27-21-31(17-18-32(27)38-35(41)36)43-30-15-9-4-10-16-30/h4,9-10,15-18,21-22,26,29,33H,2-3,5-8,11-14,19-20,23-24H2,1H3,(H2,36,38)(H,37,39)/t33-/m0/s1.
What are the key properties of (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide?
(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide has a molecular weight of 582.79 g/mol, XLogP of 7.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide is sourced from PubChem (CID 70688626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).