(4-methylpiperazin-1-yl)-[4-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone

C30H28N8O3S — CID 121299233

IUPAC(4-methylpiperazin-1-yl)-[4-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cnc4[nH]cc(S(=O)(=O)n5ccc6ccc(-c7cnn(C)c7)nc65)c4c3)cc2)CC1
InChIInChI=1S/C30H28N8O3S/c1-35-11-13-37(14-12-35)30(39)22-5-3-20(4-6-22)23-15-25-27(18-32-28(25)31-16-23)42(40,41)38-10-9-21-7-8-26(34-29(21)38)24-17-33-36(2)19-24/h3-10,15-19H,11-14H2,1-2H3,(H,31,32)
InChIKeySSFZYTDQIWHKII-UHFFFAOYSA-N
MW580.67 g/mol
LogP3.60
Rot. Bonds5

About (4-methylpiperazin-1-yl)-[4-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone

(4-methylpiperazin-1-yl)-[4-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone (PubChem CID 121299233) has the molecular formula C30H28N8O3S and a molecular weight of 580.67 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[4-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone
PubChem CID121299233
Molecular FormulaC30H28N8O3S
Molecular Weight580.67 g/mol
Exact Mass580.20
IUPAC Name(4-methylpiperazin-1-yl)-[4-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cnc4[nH]cc(S(=O)(=O)n5ccc6ccc(-c7cnn(C)c7)nc65)c4c3)cc2)CC1
InChIInChI=1S/C30H28N8O3S/c1-35-11-13-37(14-12-35)30(39)22-5-3-20(4-6-22)23-15-25-27(18-32-28(25)31-16-23)42(40,41)38-10-9-21-7-8-26(34-29(21)38)24-17-33-36(2)19-24/h3-10,15-19H,11-14H2,1-2H3,(H,31,32)
InChIKeySSFZYTDQIWHKII-UHFFFAOYSA-N
XLogP3.60
TPSA122.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.67
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[4-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[4-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone (CID 121299233) is (4-methylpiperazin-1-yl)-[4-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[4-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone is CN1CCN(C(=O)c2ccc(-c3cnc4[nH]cc(S(=O)(=O)n5ccc6ccc(-c7cnn(C)c7)nc65)c4c3)cc2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[4-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone?
The InChIKey is SSFZYTDQIWHKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O3S/c1-35-11-13-37(14-12-35)30(39)22-5-3-20(4-6-22)23-15-25-27(18-32-28(25)31-16-23)42(40,41)38-10-9-21-7-8-26(34-29(21)38)24-17-33-36(2)19-24/h3-10,15-19H,11-14H2,1-2H3,(H,31,32).
What are the key properties of (4-methylpiperazin-1-yl)-[4-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone?
(4-methylpiperazin-1-yl)-[4-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone has a molecular weight of 580.67 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[4-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone is sourced from PubChem (CID 121299233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).