(3aR,6aR)-4-(6-methoxypyrimidin-4-yl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

C17H21N5O — CID 125188127

IUPAC(3aR,6aR)-4-(6-methoxypyrimidin-4-yl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCOc1cc(N2CC[C@@H]3[C@H]2CCN3Cc2cccnc2)ncn1
InChIInChI=1S/C17H21N5O/c1-23-17-9-16(19-12-20-17)22-8-5-14-15(22)4-7-21(14)11-13-3-2-6-18-10-13/h2-3,6,9-10,12,14-15H,4-5,7-8,11H2,1H3/t14-,15-/m1/s1
InChIKeyKXXBRJYQNQRBID-HUUCEWRRSA-N
MW311.39 g/mol
LogP1.73
Rot. Bonds4

About (3aR,6aR)-4-(6-methoxypyrimidin-4-yl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

(3aR,6aR)-4-(6-methoxypyrimidin-4-yl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 125188127) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is (3aR,6aR)-4-(6-methoxypyrimidin-4-yl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-4-(6-methoxypyrimidin-4-yl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID125188127
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name(3aR,6aR)-4-(6-methoxypyrimidin-4-yl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCOc1cc(N2CC[C@@H]3[C@H]2CCN3Cc2cccnc2)ncn1
InChIInChI=1S/C17H21N5O/c1-23-17-9-16(19-12-20-17)22-8-5-14-15(22)4-7-21(14)11-13-3-2-6-18-10-13/h2-3,6,9-10,12,14-15H,4-5,7-8,11H2,1H3/t14-,15-/m1/s1
InChIKeyKXXBRJYQNQRBID-HUUCEWRRSA-N
XLogP1.73
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-4-(6-methoxypyrimidin-4-yl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole with MolForge

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Related Compounds

(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124798079
(3aS,6aR)-4-[(2-methoxy-3-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124789644
(2R,3R)-1-(6-methoxypyrimidin-4-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol
CID 124796636
4-methoxy-6-[(2R,3R)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyrimidine
CID 124795341
(3aR,6aS)-4-(furan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97378577
6-methoxy-N-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidin-4-amine
CID 95140355
(3aR,6aS)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97459194
(3aS,6aR)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124812700
4-methoxy-6-(4-pyridin-3-yloxypiperidin-1-yl)pyrimidine
CID 50962504
(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124812825
(3aR,7aR)-1-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379309
(3aS,6aS)-4-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685698

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-4-(6-methoxypyrimidin-4-yl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aR,6aR)-4-(6-methoxypyrimidin-4-yl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 125188127) is (3aR,6aR)-4-(6-methoxypyrimidin-4-yl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aR,6aR)-4-(6-methoxypyrimidin-4-yl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aR,6aR)-4-(6-methoxypyrimidin-4-yl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is COc1cc(N2CC[C@@H]3[C@H]2CCN3Cc2cccnc2)ncn1.
What is the InChIKey of (3aR,6aR)-4-(6-methoxypyrimidin-4-yl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is KXXBRJYQNQRBID-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H21N5O/c1-23-17-9-16(19-12-20-17)22-8-5-14-15(22)4-7-21(14)11-13-3-2-6-18-10-13/h2-3,6,9-10,12,14-15H,4-5,7-8,11H2,1H3/t14-,15-/m1/s1.
What are the key properties of (3aR,6aR)-4-(6-methoxypyrimidin-4-yl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aR,6aR)-4-(6-methoxypyrimidin-4-yl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 311.39 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-4-(6-methoxypyrimidin-4-yl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 125188127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).