N-[4-[4-[(3-methylimidazol-4-yl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide

C20H19N7O3S — CID 138560989

IUPACN-[4-[4-[(3-methylimidazol-4-yl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide
SMILESCn1cncc1S(=O)(=O)Nc1ccc(-c2nc(NC(=O)C3CC3)nc3[nH]ccc23)cc1
InChIInChI=1S/C20H19N7O3S/c1-27-11-21-10-16(27)31(29,30)26-14-6-4-12(5-7-14)17-15-8-9-22-18(15)24-20(23-17)25-19(28)13-2-3-13/h4-11,13,26H,2-3H2,1H3,(H2,22,23,24,25,28)
InChIKeyQUFLGAKHJXBNQB-UHFFFAOYSA-N
MW437.49 g/mol
LogP2.51
Rot. Bonds6

About N-[4-[4-[(3-methylimidazol-4-yl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide

N-[4-[4-[(3-methylimidazol-4-yl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide (PubChem CID 138560989) has the molecular formula C20H19N7O3S and a molecular weight of 437.49 g/mol. Its IUPAC name is N-[4-[4-[(3-methylimidazol-4-yl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[(3-methylimidazol-4-yl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide
PubChem CID138560989
Molecular FormulaC20H19N7O3S
Molecular Weight437.49 g/mol
Exact Mass437.13
IUPAC NameN-[4-[4-[(3-methylimidazol-4-yl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide
SMILESCn1cncc1S(=O)(=O)Nc1ccc(-c2nc(NC(=O)C3CC3)nc3[nH]ccc23)cc1
InChIInChI=1S/C20H19N7O3S/c1-27-11-21-10-16(27)31(29,30)26-14-6-4-12(5-7-14)17-15-8-9-22-18(15)24-20(23-17)25-19(28)13-2-3-13/h4-11,13,26H,2-3H2,1H3,(H2,22,23,24,25,28)
InChIKeyQUFLGAKHJXBNQB-UHFFFAOYSA-N
XLogP2.51
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3-methylimidazol-4-yl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[(3-methylimidazol-4-yl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide (CID 138560989) is N-[4-[4-[(3-methylimidazol-4-yl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[(3-methylimidazol-4-yl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[(3-methylimidazol-4-yl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide is Cn1cncc1S(=O)(=O)Nc1ccc(-c2nc(NC(=O)C3CC3)nc3[nH]ccc23)cc1.
What is the InChIKey of N-[4-[4-[(3-methylimidazol-4-yl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide?
The InChIKey is QUFLGAKHJXBNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3S/c1-27-11-21-10-16(27)31(29,30)26-14-6-4-12(5-7-14)17-15-8-9-22-18(15)24-20(23-17)25-19(28)13-2-3-13/h4-11,13,26H,2-3H2,1H3,(H2,22,23,24,25,28).
What are the key properties of N-[4-[4-[(3-methylimidazol-4-yl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide?
N-[4-[4-[(3-methylimidazol-4-yl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide has a molecular weight of 437.49 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3-methylimidazol-4-yl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138560989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).