2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-(benzotriazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol

C24H27N11O — CID 71055245

IUPAC2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-(benzotriazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
SMILESNc1ncc(CNc2cc(N3CCCC[C@H]3CCO)nc3c(-n4nnc5ccccc54)cnn23)cn1
InChIInChI=1S/C24H27N11O/c25-24-27-13-16(14-28-24)12-26-21-11-22(33-9-4-3-5-17(33)8-10-36)30-23-20(15-29-35(21)23)34-19-7-2-1-6-18(19)31-32-34/h1-2,6-7,11,13-15,17,26,36H,3-5,8-10,12H2,(H2,25,27,28)/t17-/m0/s1
InChIKeyRPGXREPQJJPAHQ-KRWDZBQOSA-N
MW485.56 g/mol
LogP2.19
Rot. Bonds7

About 2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-(benzotriazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol

2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-(benzotriazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol (PubChem CID 71055245) has the molecular formula C24H27N11O and a molecular weight of 485.56 g/mol. Its IUPAC name is 2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-(benzotriazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-(benzotriazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
PubChem CID71055245
Molecular FormulaC24H27N11O
Molecular Weight485.56 g/mol
Exact Mass485.24
IUPAC Name2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-(benzotriazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
SMILESNc1ncc(CNc2cc(N3CCCC[C@H]3CCO)nc3c(-n4nnc5ccccc54)cnn23)cn1
InChIInChI=1S/C24H27N11O/c25-24-27-13-16(14-28-24)12-26-21-11-22(33-9-4-3-5-17(33)8-10-36)30-23-20(15-29-35(21)23)34-19-7-2-1-6-18(19)31-32-34/h1-2,6-7,11,13-15,17,26,36H,3-5,8-10,12H2,(H2,25,27,28)/t17-/m0/s1
InChIKeyRPGXREPQJJPAHQ-KRWDZBQOSA-N
XLogP2.19
TPSA148.20 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-(benzotriazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-(benzotriazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-(benzotriazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol (CID 71055245) is 2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-(benzotriazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-(benzotriazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-(benzotriazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol is Nc1ncc(CNc2cc(N3CCCC[C@H]3CCO)nc3c(-n4nnc5ccccc54)cnn23)cn1.
What is the InChIKey of 2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-(benzotriazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The InChIKey is RPGXREPQJJPAHQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27N11O/c25-24-27-13-16(14-28-24)12-26-21-11-22(33-9-4-3-5-17(33)8-10-36)30-23-20(15-29-35(21)23)34-19-7-2-1-6-18(19)31-32-34/h1-2,6-7,11,13-15,17,26,36H,3-5,8-10,12H2,(H2,25,27,28)/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-(benzotriazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-(benzotriazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol has a molecular weight of 485.56 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-(benzotriazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol is sourced from PubChem (CID 71055245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).