6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine

C25H33N5O2 — CID 163722458

IUPAC6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCCOC3)nc(N3CCCC3)nc2cc1C#CCN1CCCC1
InChIInChI=1S/C25H33N5O2/c1-31-23-17-21-22(16-19(23)8-6-12-29-10-2-3-11-29)27-25(30-13-4-5-14-30)28-24(21)26-20-9-7-15-32-18-20/h16-17,20H,2-5,7,9-15,18H2,1H3,(H,26,27,28)
InChIKeyKSDLPQVCJLSXQV-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.28
Rot. Bonds5

About 6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine

6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (PubChem CID 163722458) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
PubChem CID163722458
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCCOC3)nc(N3CCCC3)nc2cc1C#CCN1CCCC1
InChIInChI=1S/C25H33N5O2/c1-31-23-17-21-22(16-19(23)8-6-12-29-10-2-3-11-29)27-25(30-13-4-5-14-30)28-24(21)26-20-9-7-15-32-18-20/h16-17,20H,2-5,7,9-15,18H2,1H3,(H,26,27,28)
InChIKeyKSDLPQVCJLSXQV-UHFFFAOYSA-N
XLogP3.28
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
CID 163855179
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(thian-4-yl)quinazolin-4-amine
CID 169082820
N-cyclohexyl-7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-ylquinazolin-4-amine
CID 162761751
N-cyclobutyl-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-cyclopropyl-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]cyclopropanecarboxamide;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(trifluoromethyl)quinazolin-4-amine
CID 163489404
6-methoxy-2-piperidin-1-yl-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 162761687
6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(1H-pyrrol-3-yl)quinazolin-4-amine
CID 163665863
N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]-5-methyl-1,3,4-oxadiazol-2-amine
CID 165146468
6-methoxy-2-(4-methylpiperazin-1-yl)-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 162761648
7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 170323529
N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]-5-methyl-1,3-oxazol-2-amine
CID 165146437
6-methoxy-7-[4-(4-methylpiperidin-1-yl)but-1-ynyl]-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 162761801
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine
CID 162761727

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The IUPAC name of 6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (CID 163722458) is 6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.
What is the SMILES notation for 6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The canonical SMILES for 6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is COc1cc2c(NC3CCCOC3)nc(N3CCCC3)nc2cc1C#CCN1CCCC1.
What is the InChIKey of 6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The InChIKey is KSDLPQVCJLSXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-31-23-17-21-22(16-19(23)8-6-12-29-10-2-3-11-29)27-25(30-13-4-5-14-30)28-24(21)26-20-9-7-15-32-18-20/h16-17,20H,2-5,7,9-15,18H2,1H3,(H,26,27,28).
What are the key properties of 6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine has a molecular weight of 435.57 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is sourced from PubChem (CID 163722458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).