4-(azepan-1-yl)-N-[(3S)-1-cyclohexylazepan-3-yl]quinazolin-2-amine

C26H39N5 — CID 66904161

IUPAC4-(azepan-1-yl)-N-[(3S)-1-cyclohexylazepan-3-yl]quinazolin-2-amine
SMILESc1ccc2c(N3CCCCCC3)nc(N[C@H]3CCCCN(C4CCCCC4)C3)nc2c1
InChIInChI=1S/C26H39N5/c1-2-10-18-30(17-9-1)25-23-15-6-7-16-24(23)28-26(29-25)27-21-12-8-11-19-31(20-21)22-13-4-3-5-14-22/h6-7,15-16,21-22H,1-5,8-14,17-20H2,(H,27,28,29)/t21-/m0/s1
InChIKeyRVCURYPKPCAITL-NRFANRHFSA-N
MW421.63 g/mol
LogP5.61
Rot. Bonds4

About 4-(azepan-1-yl)-N-[(3S)-1-cyclohexylazepan-3-yl]quinazolin-2-amine

4-(azepan-1-yl)-N-[(3S)-1-cyclohexylazepan-3-yl]quinazolin-2-amine (PubChem CID 66904161) has the molecular formula C26H39N5 and a molecular weight of 421.63 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[(3S)-1-cyclohexylazepan-3-yl]quinazolin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[(3S)-1-cyclohexylazepan-3-yl]quinazolin-2-amine
PubChem CID66904161
Molecular FormulaC26H39N5
Molecular Weight421.63 g/mol
Exact Mass421.32
IUPAC Name4-(azepan-1-yl)-N-[(3S)-1-cyclohexylazepan-3-yl]quinazolin-2-amine
SMILESc1ccc2c(N3CCCCCC3)nc(N[C@H]3CCCCN(C4CCCCC4)C3)nc2c1
InChIInChI=1S/C26H39N5/c1-2-10-18-30(17-9-1)25-23-15-6-7-16-24(23)28-26(29-25)27-21-12-8-11-19-31(20-21)22-13-4-3-5-14-22/h6-7,15-16,21-22H,1-5,8-14,17-20H2,(H,27,28,29)/t21-/m0/s1
InChIKeyRVCURYPKPCAITL-NRFANRHFSA-N
XLogP5.61
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[(3S)-1-cyclohexylazepan-3-yl]quinazolin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[(3S)-1-cyclohexylazepan-3-yl]quinazolin-2-amine (CID 66904161) is 4-(azepan-1-yl)-N-[(3S)-1-cyclohexylazepan-3-yl]quinazolin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[(3S)-1-cyclohexylazepan-3-yl]quinazolin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[(3S)-1-cyclohexylazepan-3-yl]quinazolin-2-amine is c1ccc2c(N3CCCCCC3)nc(N[C@H]3CCCCN(C4CCCCC4)C3)nc2c1.
What is the InChIKey of 4-(azepan-1-yl)-N-[(3S)-1-cyclohexylazepan-3-yl]quinazolin-2-amine?
The InChIKey is RVCURYPKPCAITL-NRFANRHFSA-N. The full InChI is InChI=1S/C26H39N5/c1-2-10-18-30(17-9-1)25-23-15-6-7-16-24(23)28-26(29-25)27-21-12-8-11-19-31(20-21)22-13-4-3-5-14-22/h6-7,15-16,21-22H,1-5,8-14,17-20H2,(H,27,28,29)/t21-/m0/s1.
What are the key properties of 4-(azepan-1-yl)-N-[(3S)-1-cyclohexylazepan-3-yl]quinazolin-2-amine?
4-(azepan-1-yl)-N-[(3S)-1-cyclohexylazepan-3-yl]quinazolin-2-amine has a molecular weight of 421.63 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[(3S)-1-cyclohexylazepan-3-yl]quinazolin-2-amine is sourced from PubChem (CID 66904161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).