4-[3-(2-aminopyrimidin-4-yl)-1-[3-(methylamino)propyl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol

C20H24N6O — CID 144736544

IUPAC4-[3-(2-aminopyrimidin-4-yl)-1-[3-(methylamino)propyl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
SMILESCNCCCn1cc(-c2ccnc(N)n2)c2cc(C#CC(C)(C)O)ncc21
InChIInChI=1S/C20H24N6O/c1-20(2,27)7-5-14-11-15-16(17-6-9-23-19(21)25-17)13-26(10-4-8-22-3)18(15)12-24-14/h6,9,11-13,22,27H,4,8,10H2,1-3H3,(H2,21,23,25)
InChIKeyKZCCZFSRBRNESQ-UHFFFAOYSA-N
MW364.45 g/mol
LogP1.81
Rot. Bonds5

About 4-[3-(2-aminopyrimidin-4-yl)-1-[3-(methylamino)propyl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol

4-[3-(2-aminopyrimidin-4-yl)-1-[3-(methylamino)propyl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol (PubChem CID 144736544) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-[3-(2-aminopyrimidin-4-yl)-1-[3-(methylamino)propyl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-(2-aminopyrimidin-4-yl)-1-[3-(methylamino)propyl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
PubChem CID144736544
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name4-[3-(2-aminopyrimidin-4-yl)-1-[3-(methylamino)propyl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
SMILESCNCCCn1cc(-c2ccnc(N)n2)c2cc(C#CC(C)(C)O)ncc21
InChIInChI=1S/C20H24N6O/c1-20(2,27)7-5-14-11-15-16(17-6-9-23-19(21)25-17)13-26(10-4-8-22-3)18(15)12-24-14/h6,9,11-13,22,27H,4,8,10H2,1-3H3,(H2,21,23,25)
InChIKeyKZCCZFSRBRNESQ-UHFFFAOYSA-N
XLogP1.81
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 44592366
CID 44592366
CID 24983461
CID 24983461
CID 10224714
CID 10224714
CID 9863786
CID 9863786
CID 15953860
CID 15953860
CID 46216378
CID 46216378
CID 10937337
CID 10937337
CID 5329434
CID 5329434
CID 5329435
CID 5329435
CID 6538935
CID 6538935
CID 6538964
CID 6538964
CID 6538965
CID 6538965

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminopyrimidin-4-yl)-1-[3-(methylamino)propyl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-(2-aminopyrimidin-4-yl)-1-[3-(methylamino)propyl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol (CID 144736544) is 4-[3-(2-aminopyrimidin-4-yl)-1-[3-(methylamino)propyl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-(2-aminopyrimidin-4-yl)-1-[3-(methylamino)propyl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-(2-aminopyrimidin-4-yl)-1-[3-(methylamino)propyl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol is CNCCCn1cc(-c2ccnc(N)n2)c2cc(C#CC(C)(C)O)ncc21.
What is the InChIKey of 4-[3-(2-aminopyrimidin-4-yl)-1-[3-(methylamino)propyl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is KZCCZFSRBRNESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O/c1-20(2,27)7-5-14-11-15-16(17-6-9-23-19(21)25-17)13-26(10-4-8-22-3)18(15)12-24-14/h6,9,11-13,22,27H,4,8,10H2,1-3H3,(H2,21,23,25).
What are the key properties of 4-[3-(2-aminopyrimidin-4-yl)-1-[3-(methylamino)propyl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?
4-[3-(2-aminopyrimidin-4-yl)-1-[3-(methylamino)propyl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 364.45 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminopyrimidin-4-yl)-1-[3-(methylamino)propyl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 144736544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).