(1R,2R)-1-(4-chlorophenyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propane-1,3-diol

C15H15ClN4O2 — CID 175667914

IUPAC(1R,2R)-1-(4-chlorophenyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propane-1,3-diol
SMILESOC[C@@H](Nc1ncnc2[nH]ccc12)[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN4O2/c16-10-3-1-9(2-4-10)13(22)12(7-21)20-15-11-5-6-17-14(11)18-8-19-15/h1-6,8,12-13,21-22H,7H2,(H2,17,18,19,20)/t12-,13-/m1/s1
InChIKeyMPXKANAKQHESJS-CHWSQXEVSA-N
MW318.76 g/mol
LogP2.12
Rot. Bonds5

About (1R,2R)-1-(4-chlorophenyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propane-1,3-diol

(1R,2R)-1-(4-chlorophenyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propane-1,3-diol (PubChem CID 175667914) has the molecular formula C15H15ClN4O2 and a molecular weight of 318.76 g/mol. Its IUPAC name is (1R,2R)-1-(4-chlorophenyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propane-1,3-diol.

Molecular Properties

Compound Name(1R,2R)-1-(4-chlorophenyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propane-1,3-diol
PubChem CID175667914
Molecular FormulaC15H15ClN4O2
Molecular Weight318.76 g/mol
Exact Mass318.09
IUPAC Name(1R,2R)-1-(4-chlorophenyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propane-1,3-diol
SMILESOC[C@@H](Nc1ncnc2[nH]ccc12)[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN4O2/c16-10-3-1-9(2-4-10)13(22)12(7-21)20-15-11-5-6-17-14(11)18-8-19-15/h1-6,8,12-13,21-22H,7H2,(H2,17,18,19,20)/t12-,13-/m1/s1
InChIKeyMPXKANAKQHESJS-CHWSQXEVSA-N
XLogP2.12
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-(4-chlorophenyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propane-1,3-diol?
The IUPAC name of (1R,2R)-1-(4-chlorophenyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propane-1,3-diol (CID 175667914) is (1R,2R)-1-(4-chlorophenyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propane-1,3-diol.
What is the SMILES notation for (1R,2R)-1-(4-chlorophenyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propane-1,3-diol?
The canonical SMILES for (1R,2R)-1-(4-chlorophenyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propane-1,3-diol is OC[C@@H](Nc1ncnc2[nH]ccc12)[C@H](O)c1ccc(Cl)cc1.
What is the InChIKey of (1R,2R)-1-(4-chlorophenyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propane-1,3-diol?
The InChIKey is MPXKANAKQHESJS-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H15ClN4O2/c16-10-3-1-9(2-4-10)13(22)12(7-21)20-15-11-5-6-17-14(11)18-8-19-15/h1-6,8,12-13,21-22H,7H2,(H2,17,18,19,20)/t12-,13-/m1/s1.
What are the key properties of (1R,2R)-1-(4-chlorophenyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propane-1,3-diol?
(1R,2R)-1-(4-chlorophenyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propane-1,3-diol has a molecular weight of 318.76 g/mol, XLogP of 2.12, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-(4-chlorophenyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propane-1,3-diol is sourced from PubChem (CID 175667914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).