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

C21H21N5O2S — CID 57095243

IUPACN-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(NS(C)(=O)=O)cc3)cc12)c1ccccc1
InChIInChI=1S/C21H21N5O2S/c1-14(15-6-4-3-5-7-15)24-20-18-12-19(25-21(18)23-13-22-20)16-8-10-17(11-9-16)26-29(2,27)28/h3-14,26H,1-2H3,(H2,22,23,24,25)/t14-/m1/s1
InChIKeyPSKGKFLVQJOKPI-CQSZACIVSA-N
MW407.50 g/mol
LogP4.17
Rot. Bonds6

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

N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide (PubChem CID 57095243) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
PubChem CID57095243
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC NameN-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(NS(C)(=O)=O)cc3)cc12)c1ccccc1
InChIInChI=1S/C21H21N5O2S/c1-14(15-6-4-3-5-7-15)24-20-18-12-19(25-21(18)23-13-22-20)16-8-10-17(11-9-16)26-29(2,27)28/h3-14,26H,1-2H3,(H2,22,23,24,25)/t14-/m1/s1
InChIKeyPSKGKFLVQJOKPI-CQSZACIVSA-N
XLogP4.17
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide (CID 57095243) is N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide is C[C@@H](Nc1ncnc2[nH]c(-c3ccc(NS(C)(=O)=O)cc3)cc12)c1ccccc1.
What is the InChIKey of N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?
The InChIKey is PSKGKFLVQJOKPI-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-14(15-6-4-3-5-7-15)24-20-18-12-19(25-21(18)23-13-22-20)16-8-10-17(11-9-16)26-29(2,27)28/h3-14,26H,1-2H3,(H2,22,23,24,25)/t14-/m1/s1.
What are the key properties of N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?
N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide has a molecular weight of 407.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 57095243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).