4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-cyclopentyl-5-methoxypyrimidin-2-amine

C17H27N5O — CID 141272765

IUPAC4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-cyclopentyl-5-methoxypyrimidin-2-amine
SMILESCOc1cnc(NC2CCCC2)nc1N1CC2CCCNC2C1
InChIInChI=1S/C17H27N5O/c1-23-15-9-19-17(20-13-6-2-3-7-13)21-16(15)22-10-12-5-4-8-18-14(12)11-22/h9,12-14,18H,2-8,10-11H2,1H3,(H,19,20,21)
InChIKeyNWEFSSONRTWFIT-UHFFFAOYSA-N
MW317.44 g/mol
LogP2.03
Rot. Bonds4

About 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-cyclopentyl-5-methoxypyrimidin-2-amine

4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-cyclopentyl-5-methoxypyrimidin-2-amine (PubChem CID 141272765) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-cyclopentyl-5-methoxypyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-cyclopentyl-5-methoxypyrimidin-2-amine
PubChem CID141272765
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-cyclopentyl-5-methoxypyrimidin-2-amine
SMILESCOc1cnc(NC2CCCC2)nc1N1CC2CCCNC2C1
InChIInChI=1S/C17H27N5O/c1-23-15-9-19-17(20-13-6-2-3-7-13)21-16(15)22-10-12-5-4-8-18-14(12)11-22/h9,12-14,18H,2-8,10-11H2,1H3,(H,19,20,21)
InChIKeyNWEFSSONRTWFIT-UHFFFAOYSA-N
XLogP2.03
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-cyclopentyl-5-methoxypyrimidin-2-amine with MolForge

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Related Compounds

US11613531, Example 7
CID 168058912
US11613531, Example 198
CID 168058945
rel-(3R,4S)-4-isopropyl-1-(5-methoxy-2-pyrimidinyl)-3-pyrrolidinamine dihydrochloride
CID 72851266
(3aR)-1-[5-(difluoromethoxy)pyrimidin-2-yl]-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 170208406
1-(5-fluoropyrimidin-4-yl)-6-(5-methoxypyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
CID 177670367
5-Methoxy-4-(3-methylpiperazin-1-yl)pyrimidine
CID 15020545
1-(5-Methoxy-4-pyrimidinyl)-2-methylpiperazine
CID 19081474
5-methoxy-N-pyrrolidin-3-ylpyrimidin-4-amine
CID 22372070
1-(5-Methoxypyrimidin-4-yl)pyrrolidin-3-amine
CID 57188822
N-(2-methylcyclohexyl)-2,3-dihydro-[1,3]oxazolo[4,5-d]pyrimidin-7-amine
CID 67965152
5-(piperidin-4-ylmethoxy)-N-pyrrolidin-3-ylpyrimidin-2-amine
CID 123875025
5-Methoxy-2-piperidin-3-ylpyrimidin-4-amine
CID 123976282

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-cyclopentyl-5-methoxypyrimidin-2-amine?
The IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-cyclopentyl-5-methoxypyrimidin-2-amine (CID 141272765) is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-cyclopentyl-5-methoxypyrimidin-2-amine.
What is the SMILES notation for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-cyclopentyl-5-methoxypyrimidin-2-amine?
The canonical SMILES for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-cyclopentyl-5-methoxypyrimidin-2-amine is COc1cnc(NC2CCCC2)nc1N1CC2CCCNC2C1.
What is the InChIKey of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-cyclopentyl-5-methoxypyrimidin-2-amine?
The InChIKey is NWEFSSONRTWFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-23-15-9-19-17(20-13-6-2-3-7-13)21-16(15)22-10-12-5-4-8-18-14(12)11-22/h9,12-14,18H,2-8,10-11H2,1H3,(H,19,20,21).
What are the key properties of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-cyclopentyl-5-methoxypyrimidin-2-amine?
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-cyclopentyl-5-methoxypyrimidin-2-amine has a molecular weight of 317.44 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-cyclopentyl-5-methoxypyrimidin-2-amine is sourced from PubChem (CID 141272765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).