(2S)-2-[[6-(3-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol

C20H19N5O2 — CID 162651768

IUPAC(2S)-2-[[6-(3-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
SMILESCOc1cnccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
InChIInChI=1S/C20H19N5O2/c1-27-18-10-21-8-7-14(18)16-9-15-19(24-16)22-12-23-20(15)25-17(11-26)13-5-3-2-4-6-13/h2-10,12,17,26H,11H2,1H3,(H2,22,23,24,25)/t17-/m1/s1
InChIKeyVFAKGHOLLNEFMN-QGZVFWFLSA-N
MW361.41 g/mol
LogP3.17
Rot. Bonds6

About (2S)-2-[[6-(3-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol

(2S)-2-[[6-(3-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 162651768) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is (2S)-2-[[6-(3-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[6-(3-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
PubChem CID162651768
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name(2S)-2-[[6-(3-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
SMILESCOc1cnccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
InChIInChI=1S/C20H19N5O2/c1-27-18-10-21-8-7-14(18)16-9-15-19(24-16)22-12-23-20(15)25-17(11-26)13-5-3-2-4-6-13/h2-10,12,17,26H,11H2,1H3,(H2,22,23,24,25)/t17-/m1/s1
InChIKeyVFAKGHOLLNEFMN-QGZVFWFLSA-N
XLogP3.17
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(3-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[6-(3-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (CID 162651768) is (2S)-2-[[6-(3-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[6-(3-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[6-(3-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is COc1cnccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1.
What is the InChIKey of (2S)-2-[[6-(3-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The InChIKey is VFAKGHOLLNEFMN-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-27-18-10-21-8-7-14(18)16-9-15-19(24-16)22-12-23-20(15)25-17(11-26)13-5-3-2-4-6-13/h2-10,12,17,26H,11H2,1H3,(H2,22,23,24,25)/t17-/m1/s1.
What are the key properties of (2S)-2-[[6-(3-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
(2S)-2-[[6-(3-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 361.41 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(3-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 162651768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).