2-cyclohexyl-7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine

C31H47F2N5O2 — CID 72714643

IUPAC2-cyclohexyl-7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCC(F)(F)CC1
InChIInChI=1S/C31H47F2N5O2/c1-22(2)38-15-10-24(11-16-38)34-30-25-20-27(39-3)28(40-19-7-14-37-17-12-31(32,33)13-18-37)21-26(25)35-29(36-30)23-8-5-4-6-9-23/h20-24H,4-19H2,1-3H3,(H,34,35,36)
InChIKeyRBIVSCSLAAWBKB-UHFFFAOYSA-N
MW559.75 g/mol
LogP6.47
Rot. Bonds10

About 2-cyclohexyl-7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine

2-cyclohexyl-7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (PubChem CID 72714643) has the molecular formula C31H47F2N5O2 and a molecular weight of 559.75 g/mol. Its IUPAC name is 2-cyclohexyl-7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine.

Molecular Properties

Compound Name2-cyclohexyl-7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
PubChem CID72714643
Molecular FormulaC31H47F2N5O2
Molecular Weight559.75 g/mol
Exact Mass559.37
IUPAC Name2-cyclohexyl-7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCC(F)(F)CC1
InChIInChI=1S/C31H47F2N5O2/c1-22(2)38-15-10-24(11-16-38)34-30-25-20-27(39-3)28(40-19-7-14-37-17-12-31(32,33)13-18-37)21-26(25)35-29(36-30)23-8-5-4-6-9-23/h20-24H,4-19H2,1-3H3,(H,34,35,36)
InChIKeyRBIVSCSLAAWBKB-UHFFFAOYSA-N
XLogP6.47
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.75
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The IUPAC name of 2-cyclohexyl-7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (CID 72714643) is 2-cyclohexyl-7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine.
What is the SMILES notation for 2-cyclohexyl-7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The canonical SMILES for 2-cyclohexyl-7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine is COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCC(F)(F)CC1.
What is the InChIKey of 2-cyclohexyl-7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The InChIKey is RBIVSCSLAAWBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47F2N5O2/c1-22(2)38-15-10-24(11-16-38)34-30-25-20-27(39-3)28(40-19-7-14-37-17-12-31(32,33)13-18-37)21-26(25)35-29(36-30)23-8-5-4-6-9-23/h20-24H,4-19H2,1-3H3,(H,34,35,36).
What are the key properties of 2-cyclohexyl-7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
2-cyclohexyl-7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine has a molecular weight of 559.75 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine is sourced from PubChem (CID 72714643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).