(2S)-2-[[6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-phenylethanol

C22H22N4O2 — CID 171513441

IUPAC(2S)-2-[[6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-phenylethanol
SMILESCN(c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12)[C@H](CO)c1ccccc1
InChIInChI=1S/C22H22N4O2/c1-26(20(13-28)17-5-3-2-4-6-17)22-18-11-19(25-21(18)23-14-24-22)16-9-7-15(12-27)8-10-16/h2-11,14,20,27-28H,12-13H2,1H3,(H,23,24,25)/t20-/m1/s1
InChIKeyBPKVTDLMFZLJIM-HXUWFJFHSA-N
MW374.44 g/mol
LogP3.29
Rot. Bonds6

About (2S)-2-[[6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-phenylethanol

(2S)-2-[[6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-phenylethanol (PubChem CID 171513441) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is (2S)-2-[[6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-phenylethanol
PubChem CID171513441
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name(2S)-2-[[6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-phenylethanol
SMILESCN(c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12)[C@H](CO)c1ccccc1
InChIInChI=1S/C22H22N4O2/c1-26(20(13-28)17-5-3-2-4-6-17)22-18-11-19(25-21(18)23-14-24-22)16-9-7-15(12-27)8-10-16/h2-11,14,20,27-28H,12-13H2,1H3,(H,23,24,25)/t20-/m1/s1
InChIKeyBPKVTDLMFZLJIM-HXUWFJFHSA-N
XLogP3.29
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-phenylethanol (CID 171513441) is (2S)-2-[[6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-phenylethanol is CN(c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12)[C@H](CO)c1ccccc1.
What is the InChIKey of (2S)-2-[[6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-phenylethanol?
The InChIKey is BPKVTDLMFZLJIM-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-26(20(13-28)17-5-3-2-4-6-17)22-18-11-19(25-21(18)23-14-24-22)16-9-7-15(12-27)8-10-16/h2-11,14,20,27-28H,12-13H2,1H3,(H,23,24,25)/t20-/m1/s1.
What are the key properties of (2S)-2-[[6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-phenylethanol?
(2S)-2-[[6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-phenylethanol has a molecular weight of 374.44 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-phenylethanol is sourced from PubChem (CID 171513441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).