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

C22H21N5O2 — CID 162658165

IUPAC2-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide
SMILESNC(=O)Cc1cccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)c1
InChIInChI=1S/C22H21N5O2/c23-20(29)10-14-5-4-8-16(9-14)18-11-17-21(26-18)24-13-25-22(17)27-19(12-28)15-6-2-1-3-7-15/h1-9,11,13,19,28H,10,12H2,(H2,23,29)(H2,24,25,26,27)/t19-/m1/s1
InChIKeyWVJGGLDVWCTZNK-LJQANCHMSA-N
MW387.44 g/mol
LogP2.80
Rot. Bonds7

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

2-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide (PubChem CID 162658165) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide
PubChem CID162658165
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name2-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide
SMILESNC(=O)Cc1cccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)c1
InChIInChI=1S/C22H21N5O2/c23-20(29)10-14-5-4-8-16(9-14)18-11-17-21(26-18)24-13-25-22(17)27-19(12-28)15-6-2-1-3-7-15/h1-9,11,13,19,28H,10,12H2,(H2,23,29)(H2,24,25,26,27)/t19-/m1/s1
InChIKeyWVJGGLDVWCTZNK-LJQANCHMSA-N
XLogP2.80
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide?
The IUPAC name of 2-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide (CID 162658165) is 2-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide.
What is the SMILES notation for 2-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide?
The canonical SMILES for 2-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide is NC(=O)Cc1cccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)c1.
What is the InChIKey of 2-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide?
The InChIKey is WVJGGLDVWCTZNK-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21N5O2/c23-20(29)10-14-5-4-8-16(9-14)18-11-17-21(26-18)24-13-25-22(17)27-19(12-28)15-6-2-1-3-7-15/h1-9,11,13,19,28H,10,12H2,(H2,23,29)(H2,24,25,26,27)/t19-/m1/s1.
What are the key properties of 2-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide?
2-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide has a molecular weight of 387.44 g/mol, XLogP of 2.80, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide is sourced from PubChem (CID 162658165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).