[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

C25H38N8O2 — CID 25154949

IUPAC[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
SMILESCc1ccnc(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1
InChIInChI=1S/C25H38N8O2/c1-16-6-9-26-23(27-16)28-22-20-15-33(25(4,5)21(20)29-30-22)24(34)32-13-17(2)31(12-18(32)3)14-19-7-10-35-11-8-19/h6,9,17-19H,7-8,10-15H2,1-5H3,(H2,26,27,28,29,30)/t17-,18+/m1/s1
InChIKeySMOMUTAUDKIVQY-MSOLQXFVSA-N
MW482.63 g/mol
LogP3.24
Rot. Bonds4

About [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

[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 (PubChem CID 25154949) has the molecular formula C25H38N8O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID25154949
Molecular FormulaC25H38N8O2
Molecular Weight482.63 g/mol
Exact Mass482.31
IUPAC Name[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
SMILESCc1ccnc(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1
InChIInChI=1S/C25H38N8O2/c1-16-6-9-26-23(27-16)28-22-20-15-33(25(4,5)21(20)29-30-22)24(34)32-13-17(2)31(12-18(32)3)14-19-7-10-35-11-8-19/h6,9,17-19H,7-8,10-15H2,1-5H3,(H2,26,27,28,29,30)/t17-,18+/m1/s1
InChIKeySMOMUTAUDKIVQY-MSOLQXFVSA-N
XLogP3.24
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Related Compounds

[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-[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]-2-methyl-1,3-thiazole-4-carboxamide
CID 25096169
(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
[(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
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
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
[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-[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
[(2S,5R)-2,5-diethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
CID 68610285
N-[5-[(2S,5S)-2,5-dimethyl-4-propylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]pyridine-2-carboxamide
CID 66738806

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ccnc(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1.
What is the InChIKey of [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?
The InChIKey is SMOMUTAUDKIVQY-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H38N8O2/c1-16-6-9-26-23(27-16)28-22-20-15-33(25(4,5)21(20)29-30-22)24(34)32-13-17(2)31(12-18(32)3)14-19-7-10-35-11-8-19/h6,9,17-19H,7-8,10-15H2,1-5H3,(H2,26,27,28,29,30)/t17-,18+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 482.63 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 25154949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).