(3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone

C20H34N6O2 — CID 66738951

IUPAC(3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)N2Cc3c(N)n[nH]c3C2(C)C)[C@@H](C)CN1CC1CCOCC1
InChIInChI=1S/C20H34N6O2/c1-13-10-25(14(2)9-24(13)11-15-5-7-28-8-6-15)19(27)26-12-16-17(20(26,3)4)22-23-18(16)21/h13-15H,5-12H2,1-4H3,(H3,21,22,23)/t13-,14+/m1/s1
InChIKeyVORWXCBTYDTABV-KGLIPLIRSA-N
MW390.53 g/mol
LogP1.98
Rot. Bonds2

About (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone

(3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone (PubChem CID 66738951) has the molecular formula C20H34N6O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone
PubChem CID66738951
Molecular FormulaC20H34N6O2
Molecular Weight390.53 g/mol
Exact Mass390.27
IUPAC Name(3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)N2Cc3c(N)n[nH]c3C2(C)C)[C@@H](C)CN1CC1CCOCC1
InChIInChI=1S/C20H34N6O2/c1-13-10-25(14(2)9-24(13)11-15-5-7-28-8-6-15)19(27)26-12-16-17(20(26,3)4)22-23-18(16)21/h13-15H,5-12H2,1-4H3,(H3,21,22,23)/t13-,14+/m1/s1
InChIKeyVORWXCBTYDTABV-KGLIPLIRSA-N
XLogP1.98
TPSA90.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone
CID 118205622
[3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone
CID 68597116
[6,6-dimethyl-3-[(4-methylpyrimidin-2-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone
CID 25154949
N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
CID 25096169
N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]pyrazine-2-carboxamide
CID 59508250
N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-5-ethyl-1,3-oxazole-4-carboxamide
CID 66739042
N-[5-[(5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 122626067
[(2S,5S)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
CID 59333979
[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone
CID 166167623
[3-[(4-methoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone
CID 71070278
N-[6,6-dimethyl-5-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-ethylimidazole-4-carboxamide;methane
CID 91970581
[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[1-(5-fluoro-2-methylpyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]methanone
CID 151677162

Frequently Asked Questions

What is the IUPAC name of (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone (CID 66738951) is (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone is C[C@@H]1CN(C(=O)N2Cc3c(N)n[nH]c3C2(C)C)[C@@H](C)CN1CC1CCOCC1.
What is the InChIKey of (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is VORWXCBTYDTABV-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H34N6O2/c1-13-10-25(14(2)9-24(13)11-15-5-7-28-8-6-15)19(27)26-12-16-17(20(26,3)4)22-23-18(16)21/h13-15H,5-12H2,1-4H3,(H3,21,22,23)/t13-,14+/m1/s1.
What are the key properties of (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone?
(3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 390.53 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 66738951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).