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

C23H23N5O3 — CID 162661147

IUPACN-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]acetamide
SMILESCOc1cc(NC(C)=O)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
InChIInChI=1S/C23H23N5O3/c1-14(30)26-16-8-9-17(21(10-16)31-2)19-11-18-22(27-19)24-13-25-23(18)28-20(12-29)15-6-4-3-5-7-15/h3-11,13,20,29H,12H2,1-2H3,(H,26,30)(H2,24,25,27,28)/t20-/m1/s1
InChIKeySWSMMCGBICHHPS-HXUWFJFHSA-N
MW417.47 g/mol
LogP3.74
Rot. Bonds7

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

N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]acetamide (PubChem CID 162661147) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]acetamide
PubChem CID162661147
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC NameN-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]acetamide
SMILESCOc1cc(NC(C)=O)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
InChIInChI=1S/C23H23N5O3/c1-14(30)26-16-8-9-17(21(10-16)31-2)19-11-18-22(27-19)24-13-25-23(18)28-20(12-29)15-6-4-3-5-7-15/h3-11,13,20,29H,12H2,1-2H3,(H,26,30)(H2,24,25,27,28)/t20-/m1/s1
InChIKeySWSMMCGBICHHPS-HXUWFJFHSA-N
XLogP3.74
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]acetamide?
The IUPAC name of N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]acetamide (CID 162661147) is N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]acetamide.
What is the SMILES notation for N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]acetamide?
The canonical SMILES for N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]acetamide is COc1cc(NC(C)=O)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1.
What is the InChIKey of N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]acetamide?
The InChIKey is SWSMMCGBICHHPS-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-14(30)26-16-8-9-17(21(10-16)31-2)19-11-18-22(27-19)24-13-25-23(18)28-20(12-29)15-6-4-3-5-7-15/h3-11,13,20,29H,12H2,1-2H3,(H,26,30)(H2,24,25,27,28)/t20-/m1/s1.
What are the key properties of N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]acetamide?
N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]acetamide has a molecular weight of 417.47 g/mol, XLogP of 3.74, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]acetamide is sourced from PubChem (CID 162661147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).