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

C22H23N5O3S — CID 162661410

IUPACN-[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
SMILESCOc1cc(NS(C)(=O)=O)ccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2[nH]1
InChIInChI=1S/C22H23N5O3S/c1-14(15-7-5-4-6-8-15)25-21-18-12-19(26-22(18)24-13-23-21)17-10-9-16(11-20(17)30-2)27-31(3,28)29/h4-14,27H,1-3H3,(H2,23,24,25,26)/t14-/m1/s1
InChIKeyRUAPZOBQPDJGAM-CQSZACIVSA-N
MW437.53 g/mol
LogP4.18
Rot. Bonds7

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

N-[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide (PubChem CID 162661410) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
PubChem CID162661410
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC NameN-[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
SMILESCOc1cc(NS(C)(=O)=O)ccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2[nH]1
InChIInChI=1S/C22H23N5O3S/c1-14(15-7-5-4-6-8-15)25-21-18-12-19(26-22(18)24-13-23-21)17-10-9-16(11-20(17)30-2)27-31(3,28)29/h4-14,27H,1-3H3,(H2,23,24,25,26)/t14-/m1/s1
InChIKeyRUAPZOBQPDJGAM-CQSZACIVSA-N
XLogP4.18
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide (CID 162661410) is N-[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide is COc1cc(NS(C)(=O)=O)ccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2[nH]1.
What is the InChIKey of N-[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?
The InChIKey is RUAPZOBQPDJGAM-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-14(15-7-5-4-6-8-15)25-21-18-12-19(26-22(18)24-13-23-21)17-10-9-16(11-20(17)30-2)27-31(3,28)29/h4-14,27H,1-3H3,(H2,23,24,25,26)/t14-/m1/s1.
What are the key properties of N-[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?
N-[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide has a molecular weight of 437.53 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 162661410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).