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

C24H36FN9O — CID 25156021

IUPAC[3-[[2-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C)C(C)(C)CN1C(=O)N1Cc2c(Nc3nc(NCC4CC4)ncc3F)n[nH]c2C1(C)C
InChIInChI=1S/C24H36FN9O/c1-14-11-32(6)23(2,3)13-33(14)22(35)34-12-16-18(24(34,4)5)30-31-19(16)28-20-17(25)10-27-21(29-20)26-9-15-7-8-15/h10,14-15H,7-9,11-13H2,1-6H3,(H3,26,27,28,29,30,31)/t14-/m0/s1
InChIKeyMXXYIFUXXGULSY-AWEZNQCLSA-N
MW485.61 g/mol
LogP3.49
Rot. Bonds5

About [3-[[2-(cyclopropylmethylamino)-5-fluoropyrimidin-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-(cyclopropylmethylamino)-5-fluoropyrimidin-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 25156021) has the molecular formula C24H36FN9O and a molecular weight of 485.61 g/mol. Its IUPAC name is [3-[[2-(cyclopropylmethylamino)-5-fluoropyrimidin-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-(cyclopropylmethylamino)-5-fluoropyrimidin-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 CID25156021
Molecular FormulaC24H36FN9O
Molecular Weight485.61 g/mol
Exact Mass485.30
IUPAC Name[3-[[2-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C)C(C)(C)CN1C(=O)N1Cc2c(Nc3nc(NCC4CC4)ncc3F)n[nH]c2C1(C)C
InChIInChI=1S/C24H36FN9O/c1-14-11-32(6)23(2,3)13-33(14)22(35)34-12-16-18(24(34,4)5)30-31-19(16)28-20-17(25)10-27-21(29-20)26-9-15-7-8-15/h10,14-15H,7-9,11-13H2,1-6H3,(H3,26,27,28,29,30,31)/t14-/m0/s1
InChIKeyMXXYIFUXXGULSY-AWEZNQCLSA-N
XLogP3.49
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [3-[[2-(cyclopropylmethylamino)-5-fluoropyrimidin-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-(cyclopropylmethylamino)-5-fluoropyrimidin-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-(cyclopropylmethylamino)-5-fluoropyrimidin-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 25156021) is [3-[[2-(cyclopropylmethylamino)-5-fluoropyrimidin-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-(cyclopropylmethylamino)-5-fluoropyrimidin-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-(cyclopropylmethylamino)-5-fluoropyrimidin-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 C[C@H]1CN(C)C(C)(C)CN1C(=O)N1Cc2c(Nc3nc(NCC4CC4)ncc3F)n[nH]c2C1(C)C.
What is the InChIKey of [3-[[2-(cyclopropylmethylamino)-5-fluoropyrimidin-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 MXXYIFUXXGULSY-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H36FN9O/c1-14-11-32(6)23(2,3)13-33(14)22(35)34-12-16-18(24(34,4)5)30-31-19(16)28-20-17(25)10-27-21(29-20)26-9-15-7-8-15/h10,14-15H,7-9,11-13H2,1-6H3,(H3,26,27,28,29,30,31)/t14-/m0/s1.
What are the key properties of [3-[[2-(cyclopropylmethylamino)-5-fluoropyrimidin-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-(cyclopropylmethylamino)-5-fluoropyrimidin-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 485.61 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(cyclopropylmethylamino)-5-fluoropyrimidin-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 25156021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).