2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

C36H59N7O2 — CID 53315863

IUPAC2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(CC4CCCCC4)CC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C36H59N7O2/c1-28(2)42-20-13-30(14-21-42)37-35-31-25-33(44-3)34(45-24-10-18-40-15-7-8-16-40)26-32(31)38-36(39-35)43-19-9-17-41(22-23-43)27-29-11-5-4-6-12-29/h25-26,28-30H,4-24,27H2,1-3H3,(H,37,38,39)
InChIKeyVBRFDVRFFMPWPY-UHFFFAOYSA-N
MW621.92 g/mol
LogP5.88
Rot. Bonds12

About 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 53315863) has the molecular formula C36H59N7O2 and a molecular weight of 621.92 g/mol. Its IUPAC name is 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound Name2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
PubChem CID53315863
Molecular FormulaC36H59N7O2
Molecular Weight621.92 g/mol
Exact Mass621.47
IUPAC Name2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(CC4CCCCC4)CC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C36H59N7O2/c1-28(2)42-20-13-30(14-21-42)37-35-31-25-33(44-3)34(45-24-10-18-40-15-7-8-16-40)26-32(31)38-36(39-35)43-19-9-17-41(22-23-43)27-29-11-5-4-6-12-29/h25-26,28-30H,4-24,27H2,1-3H3,(H,37,38,39)
InChIKeyVBRFDVRFFMPWPY-UHFFFAOYSA-N
XLogP5.88
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.92
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The IUPAC name of 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 53315863) is 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(CC4CCCCC4)CC3)nc2cc1OCCCN1CCCC1.
What is the InChIKey of 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The InChIKey is VBRFDVRFFMPWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59N7O2/c1-28(2)42-20-13-30(14-21-42)37-35-31-25-33(44-3)34(45-24-10-18-40-15-7-8-16-40)26-32(31)38-36(39-35)43-19-9-17-41(22-23-43)27-29-11-5-4-6-12-29/h25-26,28-30H,4-24,27H2,1-3H3,(H,37,38,39).
What are the key properties of 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 621.92 g/mol, XLogP of 5.88, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 53315863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).