CID 159667100

C24H38BFN9O2 — CID 159667100

IUPAC—
SMILESCCNc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@H](C)N(CCCOC)C[C@@H]2C)C3(C)C)n1.[B]
InChIInChI=1S/C24H38FN9O2.B/c1-7-26-22-27-11-18(25)21(29-22)28-20-17-14-34(24(4,5)19(17)30-31-20)23(35)33-13-15(2)32(12-16(33)3)9-8-10-36-6;/h11,15-16H,7-10,12-14H2,1-6H3,(H3,26,27,28,29,30,31);/t15-,16-;/m0./s1
InChIKeyHPHJSKPOENHHGR-MOGJOVFKSA-N
MW514.44 g/mol
LogP2.74
Rot. Bonds8

About CID 159667100

CID 159667100 (PubChem CID 159667100) has the molecular formula C24H38BFN9O2 and a molecular weight of 514.44 g/mol.

Molecular Properties

Compound NameCID 159667100
PubChem CID159667100
Molecular FormulaC24H38BFN9O2
Molecular Weight514.44 g/mol
Exact Mass514.32
IUPAC Name—
SMILESCCNc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@H](C)N(CCCOC)C[C@@H]2C)C3(C)C)n1.[B]
InChIInChI=1S/C24H38FN9O2.B/c1-7-26-22-27-11-18(25)21(29-22)28-20-17-14-34(24(4,5)19(17)30-31-20)23(35)33-13-15(2)32(12-16(33)3)9-8-10-36-6;/h11,15-16H,7-10,12-14H2,1-6H3,(H3,26,27,28,29,30,31);/t15-,16-;/m0./s1
InChIKeyHPHJSKPOENHHGR-MOGJOVFKSA-N
XLogP2.74
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.44
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[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
[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]methanone
CID 130293066
N-[5-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 59508157
[3-[[5-fluoro-2-(2-methylpropylamino)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 59333986
[(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-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone
CID 135331926
5-fluoro-N-[5-[(2S,5R)-4-(2-methoxyethyl)-2,5-dimethylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]pyridine-2-carboxamide
CID 59508351
[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-[(4-hydroxyoxan-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
CID 59333921
[3-[(5-fluoro-2-methylpyrimidin-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 25155478
(3,6-dimethyl-1,4-diazabicyclo[4.1.0]heptan-4-yl)-[3-[[5-fluoro-2-(hydroxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
CID 143732556
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
[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

Frequently Asked Questions

What is the IUPAC name of CID 159667100?
The IUPAC name of CID 159667100 (CID 159667100) is not available.
What is the SMILES notation for CID 159667100?
The canonical SMILES for CID 159667100 is CCNc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@H](C)N(CCCOC)C[C@@H]2C)C3(C)C)n1.[B].
What is the InChIKey of CID 159667100?
The InChIKey is HPHJSKPOENHHGR-MOGJOVFKSA-N. The full InChI is InChI=1S/C24H38FN9O2.B/c1-7-26-22-27-11-18(25)21(29-22)28-20-17-14-34(24(4,5)19(17)30-31-20)23(35)33-13-15(2)32(12-16(33)3)9-8-10-36-6;/h11,15-16H,7-10,12-14H2,1-6H3,(H3,26,27,28,29,30,31);/t15-,16-;/m0./s1.
What are the key properties of CID 159667100?
CID 159667100 has a molecular weight of 514.44 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159667100 is sourced from PubChem (CID 159667100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).