5-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]pyridin-3-ol

C24H27N11O — CID 90344885

IUPAC5-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]pyridin-3-ol
SMILESCc1ccn2nc(Cn3nc(-c4cncc(O)c4)c4c(N)ncnc43)nc(N3C[C@@H](C)N[C@@H](C)C3)c12
InChIInChI=1S/C24H27N11O/c1-13-4-5-34-21(13)24(33-9-14(2)29-15(3)10-33)30-18(31-34)11-35-23-19(22(25)27-12-28-23)20(32-35)16-6-17(36)8-26-7-16/h4-8,12,14-15,29,36H,9-11H2,1-3H3,(H2,25,27,28)/t14-,15+
InChIKeyYEHWOPIPKQPQSJ-GASCZTMLSA-N
MW485.56 g/mol
LogP1.76
Rot. Bonds4

About 5-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]pyridin-3-ol

5-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]pyridin-3-ol (PubChem CID 90344885) has the molecular formula C24H27N11O and a molecular weight of 485.56 g/mol. Its IUPAC name is 5-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]pyridin-3-ol.

Molecular Properties

Compound Name5-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]pyridin-3-ol
PubChem CID90344885
Molecular FormulaC24H27N11O
Molecular Weight485.56 g/mol
Exact Mass485.24
IUPAC Name5-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]pyridin-3-ol
SMILESCc1ccn2nc(Cn3nc(-c4cncc(O)c4)c4c(N)ncnc43)nc(N3C[C@@H](C)N[C@@H](C)C3)c12
InChIInChI=1S/C24H27N11O/c1-13-4-5-34-21(13)24(33-9-14(2)29-15(3)10-33)30-18(31-34)11-35-23-19(22(25)27-12-28-23)20(32-35)16-6-17(36)8-26-7-16/h4-8,12,14-15,29,36H,9-11H2,1-3H3,(H2,25,27,28)/t14-,15+
InChIKeyYEHWOPIPKQPQSJ-GASCZTMLSA-N
XLogP1.76
TPSA148.20 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 5-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]pyridin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]pyridin-3-ol?
The IUPAC name of 5-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]pyridin-3-ol (CID 90344885) is 5-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]pyridin-3-ol.
What is the SMILES notation for 5-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]pyridin-3-ol?
The canonical SMILES for 5-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]pyridin-3-ol is Cc1ccn2nc(Cn3nc(-c4cncc(O)c4)c4c(N)ncnc43)nc(N3C[C@@H](C)N[C@@H](C)C3)c12.
What is the InChIKey of 5-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]pyridin-3-ol?
The InChIKey is YEHWOPIPKQPQSJ-GASCZTMLSA-N. The full InChI is InChI=1S/C24H27N11O/c1-13-4-5-34-21(13)24(33-9-14(2)29-15(3)10-33)30-18(31-34)11-35-23-19(22(25)27-12-28-23)20(32-35)16-6-17(36)8-26-7-16/h4-8,12,14-15,29,36H,9-11H2,1-3H3,(H2,25,27,28)/t14-,15+.
What are the key properties of 5-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]pyridin-3-ol?
5-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]pyridin-3-ol has a molecular weight of 485.56 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]pyridin-3-ol is sourced from PubChem (CID 90344885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).