N-methyl-N-[2-[[[2-[4-(pyrrolidine-1-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide

C26H29N7O3S — CID 56952107

IUPACN-methyl-N-[2-[[[2-[4-(pyrrolidine-1-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
SMILESCN(c1ccccc1CNc1nc(Nc2ccc(C(=O)N3CCCC3)cc2)nc2[nH]ccc12)S(C)(=O)=O
InChIInChI=1S/C26H29N7O3S/c1-32(37(2,35)36)22-8-4-3-7-19(22)17-28-24-21-13-14-27-23(21)30-26(31-24)29-20-11-9-18(10-12-20)25(34)33-15-5-6-16-33/h3-4,7-14H,5-6,15-17H2,1-2H3,(H3,27,28,29,30,31)
InChIKeyMIJUREXQCZLFNP-UHFFFAOYSA-N
MW519.63 g/mol
LogP3.95
Rot. Bonds8

About N-methyl-N-[2-[[[2-[4-(pyrrolidine-1-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide

N-methyl-N-[2-[[[2-[4-(pyrrolidine-1-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide (PubChem CID 56952107) has the molecular formula C26H29N7O3S and a molecular weight of 519.63 g/mol. Its IUPAC name is N-methyl-N-[2-[[[2-[4-(pyrrolidine-1-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-[[[2-[4-(pyrrolidine-1-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
PubChem CID56952107
Molecular FormulaC26H29N7O3S
Molecular Weight519.63 g/mol
Exact Mass519.21
IUPAC NameN-methyl-N-[2-[[[2-[4-(pyrrolidine-1-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
SMILESCN(c1ccccc1CNc1nc(Nc2ccc(C(=O)N3CCCC3)cc2)nc2[nH]ccc12)S(C)(=O)=O
InChIInChI=1S/C26H29N7O3S/c1-32(37(2,35)36)22-8-4-3-7-19(22)17-28-24-21-13-14-27-23(21)30-26(31-24)29-20-11-9-18(10-12-20)25(34)33-15-5-6-16-33/h3-4,7-14H,5-6,15-17H2,1-2H3,(H3,27,28,29,30,31)
InChIKeyMIJUREXQCZLFNP-UHFFFAOYSA-N
XLogP3.95
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[[[2-[4-(pyrrolidine-1-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[2-[[[2-[4-(pyrrolidine-1-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide (CID 56952107) is N-methyl-N-[2-[[[2-[4-(pyrrolidine-1-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[2-[[[2-[4-(pyrrolidine-1-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[2-[[[2-[4-(pyrrolidine-1-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide is CN(c1ccccc1CNc1nc(Nc2ccc(C(=O)N3CCCC3)cc2)nc2[nH]ccc12)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[2-[[[2-[4-(pyrrolidine-1-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
The InChIKey is MIJUREXQCZLFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3S/c1-32(37(2,35)36)22-8-4-3-7-19(22)17-28-24-21-13-14-27-23(21)30-26(31-24)29-20-11-9-18(10-12-20)25(34)33-15-5-6-16-33/h3-4,7-14H,5-6,15-17H2,1-2H3,(H3,27,28,29,30,31).
What are the key properties of N-methyl-N-[2-[[[2-[4-(pyrrolidine-1-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
N-methyl-N-[2-[[[2-[4-(pyrrolidine-1-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide has a molecular weight of 519.63 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[[[2-[4-(pyrrolidine-1-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 56952107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).