(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-(1H-pyrazol-4-ylmethyl)butanamide

C34H44N6O2 — CID 70694863

IUPAC(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-(1H-pyrazol-4-ylmethyl)butanamide
SMILESNC1=Nc2ccc(Oc3ccccc3)cc2CN1[C@@H](CCC(=O)N(Cc1cn[nH]c1)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C34H44N6O2/c35-34-38-31-17-16-30(42-29-14-8-3-9-15-29)20-27(31)24-40(34)32(26-10-4-1-5-11-26)18-19-33(41)39(23-25-21-36-37-22-25)28-12-6-2-7-13-28/h3,8-9,14-17,20-22,26,28,32H,1-2,4-7,10-13,18-19,23-24H2,(H2,35,38)(H,36,37)/t32-/m0/s1
InChIKeyVBHFMVGPXTYUIR-YTTGMZPUSA-N
MW568.77 g/mol
LogP7.05
Rot. Bonds10

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

(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-(1H-pyrazol-4-ylmethyl)butanamide (PubChem CID 70694863) has the molecular formula C34H44N6O2 and a molecular weight of 568.77 g/mol. Its IUPAC name is (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-(1H-pyrazol-4-ylmethyl)butanamide.

Molecular Properties

Compound Name(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-(1H-pyrazol-4-ylmethyl)butanamide
PubChem CID70694863
Molecular FormulaC34H44N6O2
Molecular Weight568.77 g/mol
Exact Mass568.35
IUPAC Name(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-(1H-pyrazol-4-ylmethyl)butanamide
SMILESNC1=Nc2ccc(Oc3ccccc3)cc2CN1[C@@H](CCC(=O)N(Cc1cn[nH]c1)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C34H44N6O2/c35-34-38-31-17-16-30(42-29-14-8-3-9-15-29)20-27(31)24-40(34)32(26-10-4-1-5-11-26)18-19-33(41)39(23-25-21-36-37-22-25)28-12-6-2-7-13-28/h3,8-9,14-17,20-22,26,28,32H,1-2,4-7,10-13,18-19,23-24H2,(H2,35,38)(H,36,37)/t32-/m0/s1
InChIKeyVBHFMVGPXTYUIR-YTTGMZPUSA-N
XLogP7.05
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.77
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(1H-pyrazol-4-ylmethyl)butanamide?
The IUPAC name of (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-(1H-pyrazol-4-ylmethyl)butanamide (CID 70694863) is (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-(1H-pyrazol-4-ylmethyl)butanamide.
What is the SMILES notation for (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-(1H-pyrazol-4-ylmethyl)butanamide?
The canonical SMILES for (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-(1H-pyrazol-4-ylmethyl)butanamide is NC1=Nc2ccc(Oc3ccccc3)cc2CN1[C@@H](CCC(=O)N(Cc1cn[nH]c1)C1CCCCC1)C1CCCCC1.
What is the InChIKey of (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-(1H-pyrazol-4-ylmethyl)butanamide?
The InChIKey is VBHFMVGPXTYUIR-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H44N6O2/c35-34-38-31-17-16-30(42-29-14-8-3-9-15-29)20-27(31)24-40(34)32(26-10-4-1-5-11-26)18-19-33(41)39(23-25-21-36-37-22-25)28-12-6-2-7-13-28/h3,8-9,14-17,20-22,26,28,32H,1-2,4-7,10-13,18-19,23-24H2,(H2,35,38)(H,36,37)/t32-/m0/s1.
What are the key properties of (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-(1H-pyrazol-4-ylmethyl)butanamide?
(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-(1H-pyrazol-4-ylmethyl)butanamide has a molecular weight of 568.77 g/mol, XLogP of 7.05, 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-(1H-pyrazol-4-ylmethyl)butanamide is sourced from PubChem (CID 70694863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).