3-[6-[[[5-(2-amino-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-1-ol

C20H21N7O — CID 168933860

IUPAC3-[6-[[[5-(2-amino-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-1-ol
SMILESNc1cc(-c2c[nH]c3ncnc(NCc4cccc(CCCO)n4)c23)ccn1
InChIInChI=1S/C20H21N7O/c21-17-9-13(6-7-22-17)16-11-24-20-18(16)19(25-12-26-20)23-10-15-4-1-3-14(27-15)5-2-8-28/h1,3-4,6-7,9,11-12,28H,2,5,8,10H2,(H2,21,22)(H2,23,24,25,26)
InChIKeyTUKYNMXIGHOSRE-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.53
Rot. Bonds7

About 3-[6-[[[5-(2-amino-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-1-ol

3-[6-[[[5-(2-amino-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-1-ol (PubChem CID 168933860) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is 3-[6-[[[5-(2-amino-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-1-ol.

Molecular Properties

Compound Name3-[6-[[[5-(2-amino-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-1-ol
PubChem CID168933860
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name3-[6-[[[5-(2-amino-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-1-ol
SMILESNc1cc(-c2c[nH]c3ncnc(NCc4cccc(CCCO)n4)c23)ccn1
InChIInChI=1S/C20H21N7O/c21-17-9-13(6-7-22-17)16-11-24-20-18(16)19(25-12-26-20)23-10-15-4-1-3-14(27-15)5-2-8-28/h1,3-4,6-7,9,11-12,28H,2,5,8,10H2,(H2,21,22)(H2,23,24,25,26)
InChIKeyTUKYNMXIGHOSRE-UHFFFAOYSA-N
XLogP2.53
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[[5-(2-amino-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-1-ol?
The IUPAC name of 3-[6-[[[5-(2-amino-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-1-ol (CID 168933860) is 3-[6-[[[5-(2-amino-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-1-ol.
What is the SMILES notation for 3-[6-[[[5-(2-amino-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-1-ol?
The canonical SMILES for 3-[6-[[[5-(2-amino-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-1-ol is Nc1cc(-c2c[nH]c3ncnc(NCc4cccc(CCCO)n4)c23)ccn1.
What is the InChIKey of 3-[6-[[[5-(2-amino-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-1-ol?
The InChIKey is TUKYNMXIGHOSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O/c21-17-9-13(6-7-22-17)16-11-24-20-18(16)19(25-12-26-20)23-10-15-4-1-3-14(27-15)5-2-8-28/h1,3-4,6-7,9,11-12,28H,2,5,8,10H2,(H2,21,22)(H2,23,24,25,26).
What are the key properties of 3-[6-[[[5-(2-amino-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-1-ol?
3-[6-[[[5-(2-amino-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-1-ol has a molecular weight of 375.44 g/mol, XLogP of 2.53, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[[5-(2-amino-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-1-ol is sourced from PubChem (CID 168933860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).