7-[3-[2-(3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine

C25H28N6O — CID 138713003

IUPAC7-[3-[2-(3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1COc2cc3ccc(CCC4CCC(n5ccc6c(N)ncnc65)C4)cc3nc2N1
InChIInChI=1S/C25H28N6O/c1-15-13-32-22-12-18-6-4-17(11-21(18)30-24(22)29-15)3-2-16-5-7-19(10-16)31-9-8-20-23(26)27-14-28-25(20)31/h4,6,8-9,11-12,14-16,19H,2-3,5,7,10,13H2,1H3,(H,29,30)(H2,26,27,28)
InChIKeyDHKUFYWYPXBRGP-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.73
Rot. Bonds4

About 7-[3-[2-(3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[3-[2-(3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 138713003) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 7-[3-[2-(3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[3-[2-(3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID138713003
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name7-[3-[2-(3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1COc2cc3ccc(CCC4CCC(n5ccc6c(N)ncnc65)C4)cc3nc2N1
InChIInChI=1S/C25H28N6O/c1-15-13-32-22-12-18-6-4-17(11-21(18)30-24(22)29-15)3-2-16-5-7-19(10-16)31-9-8-20-23(26)27-14-28-25(20)31/h4,6,8-9,11-12,14-16,19H,2-3,5,7,10,13H2,1H3,(H,29,30)(H2,26,27,28)
InChIKeyDHKUFYWYPXBRGP-UHFFFAOYSA-N
XLogP4.73
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[3-[2-(3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-(3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[3-[2-(3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 138713003) is 7-[3-[2-(3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[3-[2-(3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[3-[2-(3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine is CC1COc2cc3ccc(CCC4CCC(n5ccc6c(N)ncnc65)C4)cc3nc2N1.
What is the InChIKey of 7-[3-[2-(3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is DHKUFYWYPXBRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-15-13-32-22-12-18-6-4-17(11-21(18)30-24(22)29-15)3-2-16-5-7-19(10-16)31-9-8-20-23(26)27-14-28-25(20)31/h4,6,8-9,11-12,14-16,19H,2-3,5,7,10,13H2,1H3,(H,29,30)(H2,26,27,28).
What are the key properties of 7-[3-[2-(3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[3-[2-(3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 428.54 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-(3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 138713003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).