(2S,3aR,6aR)-N-(cyclopropylmethyl)-5-(6-methoxypyrimidin-4-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

C17H25N5O2 — CID 98777397

IUPAC(2S,3aR,6aR)-N-(cyclopropylmethyl)-5-(6-methoxypyrimidin-4-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCOc1cc(N2C[C@H]3C[C@@H](C(=O)NCC4CC4)N(C)[C@H]3C2)ncn1
InChIInChI=1S/C17H25N5O2/c1-21-13(17(23)18-7-11-3-4-11)5-12-8-22(9-14(12)21)15-6-16(24-2)20-10-19-15/h6,10-14H,3-5,7-9H2,1-2H3,(H,18,23)/t12-,13+,14+/m1/s1
InChIKeyKNNRDJOHPBTYGA-RDBSUJKOSA-N
MW331.42 g/mol
LogP0.52
Rot. Bonds5

About (2S,3aR,6aR)-N-(cyclopropylmethyl)-5-(6-methoxypyrimidin-4-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

(2S,3aR,6aR)-N-(cyclopropylmethyl)-5-(6-methoxypyrimidin-4-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (PubChem CID 98777397) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (2S,3aR,6aR)-N-(cyclopropylmethyl)-5-(6-methoxypyrimidin-4-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aR,6aR)-N-(cyclopropylmethyl)-5-(6-methoxypyrimidin-4-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
PubChem CID98777397
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name(2S,3aR,6aR)-N-(cyclopropylmethyl)-5-(6-methoxypyrimidin-4-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCOc1cc(N2C[C@H]3C[C@@H](C(=O)NCC4CC4)N(C)[C@H]3C2)ncn1
InChIInChI=1S/C17H25N5O2/c1-21-13(17(23)18-7-11-3-4-11)5-12-8-22(9-14(12)21)15-6-16(24-2)20-10-19-15/h6,10-14H,3-5,7-9H2,1-2H3,(H,18,23)/t12-,13+,14+/m1/s1
InChIKeyKNNRDJOHPBTYGA-RDBSUJKOSA-N
XLogP0.52
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3aR,6aR)-N-(cyclopropylmethyl)-5-(6-methoxypyrimidin-4-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide with MolForge

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Related Compounds

(2R,3aS,6aS)-N-(cyclopropylmethyl)-1-methyl-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97460252
(2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97458034
(2S,3aS,6aS)-N-(cyclopropylmethyl)-5-[2-(5-fluoro-2-pyridinyl)acetyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 131683724
(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127022239
5-(6-methoxypyrimidin-4-yl)-N-(oxan-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155864316
N-[[(1S,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155853665
2-[[1-(6-methoxypyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid
CID 106814254
2-cyclopropyl-N-[[7-(6-methoxypyrimidin-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]methyl]acetamide
CID 131655126
(2R,3aS,6aS)-N-(cyclopropylmethyl)-1-methyl-5-[(5-methylfuran-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023734
N-[1-(6-methoxypyrimidin-4-yl)azetidin-3-yl]-2,2-dimethylpropanamide
CID 171323466
(3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 97402573
N-cyclopropyl-1-(6-methoxypyrimidin-4-yl)piperidine-4-carboxamide
CID 163345372

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,6aR)-N-(cyclopropylmethyl)-5-(6-methoxypyrimidin-4-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (2S,3aR,6aR)-N-(cyclopropylmethyl)-5-(6-methoxypyrimidin-4-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (CID 98777397) is (2S,3aR,6aR)-N-(cyclopropylmethyl)-5-(6-methoxypyrimidin-4-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.
What is the SMILES notation for (2S,3aR,6aR)-N-(cyclopropylmethyl)-5-(6-methoxypyrimidin-4-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (2S,3aR,6aR)-N-(cyclopropylmethyl)-5-(6-methoxypyrimidin-4-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is COc1cc(N2C[C@H]3C[C@@H](C(=O)NCC4CC4)N(C)[C@H]3C2)ncn1.
What is the InChIKey of (2S,3aR,6aR)-N-(cyclopropylmethyl)-5-(6-methoxypyrimidin-4-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The InChIKey is KNNRDJOHPBTYGA-RDBSUJKOSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-21-13(17(23)18-7-11-3-4-11)5-12-8-22(9-14(12)21)15-6-16(24-2)20-10-19-15/h6,10-14H,3-5,7-9H2,1-2H3,(H,18,23)/t12-,13+,14+/m1/s1.
What are the key properties of (2S,3aR,6aR)-N-(cyclopropylmethyl)-5-(6-methoxypyrimidin-4-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
(2S,3aR,6aR)-N-(cyclopropylmethyl)-5-(6-methoxypyrimidin-4-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,6aR)-N-(cyclopropylmethyl)-5-(6-methoxypyrimidin-4-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 98777397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).