6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

C29H46N6O2 — CID 53315864

IUPAC6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCCC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C29H46N6O2/c1-22(2)34-17-10-23(11-18-34)30-28-24-20-26(36-3)27(37-19-9-14-33-12-7-8-13-33)21-25(24)31-29(32-28)35-15-5-4-6-16-35/h20-23H,4-19H2,1-3H3,(H,30,31,32)
InChIKeyLNNUARHMSLSGCH-UHFFFAOYSA-N
MW510.73 g/mol
LogP4.78
Rot. Bonds10

About 6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 53315864) has the molecular formula C29H46N6O2 and a molecular weight of 510.73 g/mol. Its IUPAC name is 6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound Name6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
PubChem CID53315864
Molecular FormulaC29H46N6O2
Molecular Weight510.73 g/mol
Exact Mass510.37
IUPAC Name6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCCC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C29H46N6O2/c1-22(2)34-17-10-23(11-18-34)30-28-24-20-26(36-3)27(37-19-9-14-33-12-7-8-13-33)21-25(24)31-29(32-28)35-15-5-4-6-16-35/h20-23H,4-19H2,1-3H3,(H,30,31,32)
InChIKeyLNNUARHMSLSGCH-UHFFFAOYSA-N
XLogP4.78
TPSA65.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.73
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The IUPAC name of 6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 53315864) is 6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for 6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for 6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCCC3)nc2cc1OCCCN1CCCC1.
What is the InChIKey of 6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The InChIKey is LNNUARHMSLSGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N6O2/c1-22(2)34-17-10-23(11-18-34)30-28-24-20-26(36-3)27(37-19-9-14-33-12-7-8-13-33)21-25(24)31-29(32-28)35-15-5-4-6-16-35/h20-23H,4-19H2,1-3H3,(H,30,31,32).
What are the key properties of 6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 510.73 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 53315864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).