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

C21H21N5O3S — CID 162659585

IUPACN-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)cc1
InChIInChI=1S/C21H21N5O3S/c1-30(28,29)26-16-9-7-15(8-10-16)18-11-17-20(24-18)22-13-23-21(17)25-19(12-27)14-5-3-2-4-6-14/h2-11,13,19,26-27H,12H2,1H3,(H2,22,23,24,25)/t19-/m1/s1
InChIKeyKKROQQUFNCLGRA-LJQANCHMSA-N
MW423.50 g/mol
LogP3.14
Rot. Bonds7

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

N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide (PubChem CID 162659585) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
PubChem CID162659585
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC NameN-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)cc1
InChIInChI=1S/C21H21N5O3S/c1-30(28,29)26-16-9-7-15(8-10-16)18-11-17-20(24-18)22-13-23-21(17)25-19(12-27)14-5-3-2-4-6-14/h2-11,13,19,26-27H,12H2,1H3,(H2,22,23,24,25)/t19-/m1/s1
InChIKeyKKROQQUFNCLGRA-LJQANCHMSA-N
XLogP3.14
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.14
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]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide (CID 162659585) is N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)cc1.
What is the InChIKey of N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?
The InChIKey is KKROQQUFNCLGRA-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-30(28,29)26-16-9-7-15(8-10-16)18-11-17-20(24-18)22-13-23-21(17)25-19(12-27)14-5-3-2-4-6-14/h2-11,13,19,26-27H,12H2,1H3,(H2,22,23,24,25)/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]phenyl]methanesulfonamide?
N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide has a molecular weight of 423.50 g/mol, XLogP of 3.14, 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]phenyl]methanesulfonamide is sourced from PubChem (CID 162659585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).