[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol

C21H20N4O — CID 59756755

IUPAC[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(CO)cc3)cc12)c1ccccc1
InChIInChI=1S/C21H20N4O/c1-14(16-5-3-2-4-6-16)24-20-18-11-19(25-21(18)23-13-22-20)17-9-7-15(12-26)8-10-17/h2-11,13-14,26H,12H2,1H3,(H2,22,23,24,25)/t14-/m1/s1
InChIKeyJFFNMSINEFWPKX-CQSZACIVSA-N
MW344.42 g/mol
LogP4.29
Rot. Bonds5

About [4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol

[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol (PubChem CID 59756755) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is [4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol
PubChem CID59756755
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(CO)cc3)cc12)c1ccccc1
InChIInChI=1S/C21H20N4O/c1-14(16-5-3-2-4-6-16)24-20-18-11-19(25-21(18)23-13-22-20)17-9-7-15(12-26)8-10-17/h2-11,13-14,26H,12H2,1H3,(H2,22,23,24,25)/t14-/m1/s1
InChIKeyJFFNMSINEFWPKX-CQSZACIVSA-N
XLogP4.29
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol?
The IUPAC name of [4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol (CID 59756755) is [4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol.
What is the SMILES notation for [4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol?
The canonical SMILES for [4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol is C[C@@H](Nc1ncnc2[nH]c(-c3ccc(CO)cc3)cc12)c1ccccc1.
What is the InChIKey of [4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol?
The InChIKey is JFFNMSINEFWPKX-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20N4O/c1-14(16-5-3-2-4-6-16)24-20-18-11-19(25-21(18)23-13-22-20)17-9-7-15(12-26)8-10-17/h2-11,13-14,26H,12H2,1H3,(H2,22,23,24,25)/t14-/m1/s1.
What are the key properties of [4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol?
[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol has a molecular weight of 344.42 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol is sourced from PubChem (CID 59756755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).