[3-[[2-(ethylamino)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone

C22H35N9O — CID 25156024

IUPAC[3-[[2-(ethylamino)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone
SMILESCCNc1nccc(Nc2n[nH]c3c2CN(C(=O)N2CC(C)(C)N(C)C[C@@H]2C)C3(C)C)n1
InChIInChI=1S/C22H35N9O/c1-8-23-19-24-10-9-16(26-19)25-18-15-12-31(22(5,6)17(15)27-28-18)20(32)30-13-21(3,4)29(7)11-14(30)2/h9-10,14H,8,11-13H2,1-7H3,(H3,23,24,25,26,27,28)/t14-/m0/s1
InChIKeyULEAFQYUMKDDJU-AWEZNQCLSA-N
MW441.58 g/mol
LogP2.96
Rot. Bonds4

About [3-[[2-(ethylamino)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone

[3-[[2-(ethylamino)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone (PubChem CID 25156024) has the molecular formula C22H35N9O and a molecular weight of 441.58 g/mol. Its IUPAC name is [3-[[2-(ethylamino)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[[2-(ethylamino)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone
PubChem CID25156024
Molecular FormulaC22H35N9O
Molecular Weight441.58 g/mol
Exact Mass441.30
IUPAC Name[3-[[2-(ethylamino)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone
SMILESCCNc1nccc(Nc2n[nH]c3c2CN(C(=O)N2CC(C)(C)N(C)C[C@@H]2C)C3(C)C)n1
InChIInChI=1S/C22H35N9O/c1-8-23-19-24-10-9-16(26-19)25-18-15-12-31(22(5,6)17(15)27-28-18)20(32)30-13-21(3,4)29(7)11-14(30)2/h9-10,14H,8,11-13H2,1-7H3,(H3,23,24,25,26,27,28)/t14-/m0/s1
InChIKeyULEAFQYUMKDDJU-AWEZNQCLSA-N
XLogP2.96
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [3-[[2-(ethylamino)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(ethylamino)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone?
The IUPAC name of [3-[[2-(ethylamino)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone (CID 25156024) is [3-[[2-(ethylamino)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone.
What is the SMILES notation for [3-[[2-(ethylamino)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone?
The canonical SMILES for [3-[[2-(ethylamino)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone is CCNc1nccc(Nc2n[nH]c3c2CN(C(=O)N2CC(C)(C)N(C)C[C@@H]2C)C3(C)C)n1.
What is the InChIKey of [3-[[2-(ethylamino)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone?
The InChIKey is ULEAFQYUMKDDJU-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H35N9O/c1-8-23-19-24-10-9-16(26-19)25-18-15-12-31(22(5,6)17(15)27-28-18)20(32)30-13-21(3,4)29(7)11-14(30)2/h9-10,14H,8,11-13H2,1-7H3,(H3,23,24,25,26,27,28)/t14-/m0/s1.
What are the key properties of [3-[[2-(ethylamino)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone?
[3-[[2-(ethylamino)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone has a molecular weight of 441.58 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(ethylamino)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone is sourced from PubChem (CID 25156024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).