cis-(1S,2R)-4-[4-amino-5-(1-benzylpyrazol-3-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol

C22H24ClN7O — CID 167461779

IUPACcis-(1S,2R)-4-[4-amino-5-(1-benzylpyrazol-3-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol
SMILESNC[C@H]1CC(n2cc(-c3ccn(Cc4ccccc4)n3)c3c(N)nc(Cl)nc32)C[C@@H]1O
InChIInChI=1S/C22H24ClN7O/c23-22-26-20(25)19-16(17-6-7-29(28-17)11-13-4-2-1-3-5-13)12-30(21(19)27-22)15-8-14(10-24)18(31)9-15/h1-7,12,14-15,18,31H,8-11,24H2,(H2,25,26,27)/t14-,15?,18+/m1/s1
InChIKeyBGXMMNYVKJGUBT-STGLDUPZSA-N
MW437.94 g/mol
LogP2.85
Rot. Bonds5

About cis-(1S,2R)-4-[4-amino-5-(1-benzylpyrazol-3-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol

cis-(1S,2R)-4-[4-amino-5-(1-benzylpyrazol-3-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol (PubChem CID 167461779) has the molecular formula C22H24ClN7O and a molecular weight of 437.94 g/mol. Its IUPAC name is cis-(1S,2R)-4-[4-amino-5-(1-benzylpyrazol-3-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1S,2R)-4-[4-amino-5-(1-benzylpyrazol-3-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol
PubChem CID167461779
Molecular FormulaC22H24ClN7O
Molecular Weight437.94 g/mol
Exact Mass437.17
IUPAC Namecis-(1S,2R)-4-[4-amino-5-(1-benzylpyrazol-3-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol
SMILESNC[C@H]1CC(n2cc(-c3ccn(Cc4ccccc4)n3)c3c(N)nc(Cl)nc32)C[C@@H]1O
InChIInChI=1S/C22H24ClN7O/c23-22-26-20(25)19-16(17-6-7-29(28-17)11-13-4-2-1-3-5-13)12-30(21(19)27-22)15-8-14(10-24)18(31)9-15/h1-7,12,14-15,18,31H,8-11,24H2,(H2,25,26,27)/t14-,15?,18+/m1/s1
InChIKeyBGXMMNYVKJGUBT-STGLDUPZSA-N
XLogP2.85
TPSA120.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.94
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze cis-(1S,2R)-4-[4-amino-5-(1-benzylpyrazol-3-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-4-[4-amino-5-(1-benzylpyrazol-3-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol?
The IUPAC name of cis-(1S,2R)-4-[4-amino-5-(1-benzylpyrazol-3-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol (CID 167461779) is cis-(1S,2R)-4-[4-amino-5-(1-benzylpyrazol-3-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol.
What is the SMILES notation for cis-(1S,2R)-4-[4-amino-5-(1-benzylpyrazol-3-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol?
The canonical SMILES for cis-(1S,2R)-4-[4-amino-5-(1-benzylpyrazol-3-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol is NC[C@H]1CC(n2cc(-c3ccn(Cc4ccccc4)n3)c3c(N)nc(Cl)nc32)C[C@@H]1O.
What is the InChIKey of cis-(1S,2R)-4-[4-amino-5-(1-benzylpyrazol-3-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol?
The InChIKey is BGXMMNYVKJGUBT-STGLDUPZSA-N. The full InChI is InChI=1S/C22H24ClN7O/c23-22-26-20(25)19-16(17-6-7-29(28-17)11-13-4-2-1-3-5-13)12-30(21(19)27-22)15-8-14(10-24)18(31)9-15/h1-7,12,14-15,18,31H,8-11,24H2,(H2,25,26,27)/t14-,15?,18+/m1/s1.
What are the key properties of cis-(1S,2R)-4-[4-amino-5-(1-benzylpyrazol-3-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol?
cis-(1S,2R)-4-[4-amino-5-(1-benzylpyrazol-3-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol has a molecular weight of 437.94 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-4-[4-amino-5-(1-benzylpyrazol-3-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2-(aminomethyl)cyclopentan-1-ol is sourced from PubChem (CID 167461779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).