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

C35H46N6O2 — CID 70688625

IUPAC(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide
SMILESCn1cc(CN(C(=O)CC[C@@H](C2CCCCC2)N2Cc3cc(Oc4ccccc4)ccc3N=C2N)C2CCCCC2)cn1
InChIInChI=1S/C35H46N6O2/c1-39-23-26(22-37-39)24-40(29-13-7-3-8-14-29)34(42)20-19-33(27-11-5-2-6-12-27)41-25-28-21-31(17-18-32(28)38-35(41)36)43-30-15-9-4-10-16-30/h4,9-10,15-18,21-23,27,29,33H,2-3,5-8,11-14,19-20,24-25H2,1H3,(H2,36,38)/t33-/m0/s1
InChIKeyOMNJRDJYVSDTRG-XIFFEERXSA-N
MW582.79 g/mol
LogP7.06
Rot. Bonds10

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

(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide (PubChem CID 70688625) 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-[(1-methylpyrazol-4-yl)methyl]butanamide.

Molecular Properties

Compound Name(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide
PubChem CID70688625
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-[(1-methylpyrazol-4-yl)methyl]butanamide
SMILESCn1cc(CN(C(=O)CC[C@@H](C2CCCCC2)N2Cc3cc(Oc4ccccc4)ccc3N=C2N)C2CCCCC2)cn1
InChIInChI=1S/C35H46N6O2/c1-39-23-26(22-37-39)24-40(29-13-7-3-8-14-29)34(42)20-19-33(27-11-5-2-6-12-27)41-25-28-21-31(17-18-32(28)38-35(41)36)43-30-15-9-4-10-16-30/h4,9-10,15-18,21-23,27,29,33H,2-3,5-8,11-14,19-20,24-25H2,1H3,(H2,36,38)/t33-/m0/s1
InChIKeyOMNJRDJYVSDTRG-XIFFEERXSA-N
XLogP7.06
TPSA88.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.79
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[(1-methylpyrazol-4-yl)methyl]butanamide?
The IUPAC name of (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide (CID 70688625) is (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide.
What is the SMILES notation for (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide?
The canonical SMILES for (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide is Cn1cc(CN(C(=O)CC[C@@H](C2CCCCC2)N2Cc3cc(Oc4ccccc4)ccc3N=C2N)C2CCCCC2)cn1.
What is the InChIKey of (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide?
The InChIKey is OMNJRDJYVSDTRG-XIFFEERXSA-N. The full InChI is InChI=1S/C35H46N6O2/c1-39-23-26(22-37-39)24-40(29-13-7-3-8-14-29)34(42)20-19-33(27-11-5-2-6-12-27)41-25-28-21-31(17-18-32(28)38-35(41)36)43-30-15-9-4-10-16-30/h4,9-10,15-18,21-23,27,29,33H,2-3,5-8,11-14,19-20,24-25H2,1H3,(H2,36,38)/t33-/m0/s1.
What are the key properties of (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide?
(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide has a molecular weight of 582.79 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(1-methylpyrazol-4-yl)methyl]butanamide is sourced from PubChem (CID 70688625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).