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

C22H23N5O4S — CID 162645120

IUPACN-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanesulfonamide
SMILESCOc1cc(NS(C)(=O)=O)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
InChIInChI=1S/C22H23N5O4S/c1-31-20-10-15(27-32(2,29)30)8-9-16(20)18-11-17-21(25-18)23-13-24-22(17)26-19(12-28)14-6-4-3-5-7-14/h3-11,13,19,27-28H,12H2,1-2H3,(H2,23,24,25,26)/t19-/m1/s1
InChIKeyLIIKVLQCCBBGGR-LJQANCHMSA-N
MW453.52 g/mol
LogP3.15
Rot. Bonds8

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

N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanesulfonamide (PubChem CID 162645120) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 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]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanesulfonamide
PubChem CID162645120
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC NameN-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanesulfonamide
SMILESCOc1cc(NS(C)(=O)=O)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
InChIInChI=1S/C22H23N5O4S/c1-31-20-10-15(27-32(2,29)30)8-9-16(20)18-11-17-21(25-18)23-13-24-22(17)26-19(12-28)14-6-4-3-5-7-14/h3-11,13,19,27-28H,12H2,1-2H3,(H2,23,24,25,26)/t19-/m1/s1
InChIKeyLIIKVLQCCBBGGR-LJQANCHMSA-N
XLogP3.15
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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]methanesulfonamide?
The IUPAC name of N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanesulfonamide (CID 162645120) is N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanesulfonamide.
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]methanesulfonamide?
The canonical SMILES for N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanesulfonamide is COc1cc(NS(C)(=O)=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]methanesulfonamide?
The InChIKey is LIIKVLQCCBBGGR-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-31-20-10-15(27-32(2,29)30)8-9-16(20)18-11-17-21(25-18)23-13-24-22(17)26-19(12-28)14-6-4-3-5-7-14/h3-11,13,19,27-28H,12H2,1-2H3,(H2,23,24,25,26)/t19-/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]methanesulfonamide?
N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanesulfonamide has a molecular weight of 453.52 g/mol, XLogP of 3.15, 8 rotatable bonds, 4 hydrogen bond donors, and 7 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]methanesulfonamide is sourced from PubChem (CID 162645120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).