2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C30H35N11O3S — CID 90183717

IUPAC2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(C)n1cc(-c2cnn(CC(=O)N3CCN(C)CC3)c2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIInChI=1S/C30H35N11O3S/c1-20(2)40-18-25(21-13-33-39(16-21)19-29(42)38-10-8-37(3)9-11-38)24-15-32-28(12-26(24)40)35-27-6-7-31-30(36-27)22-14-34-41(17-22)45(43,44)23-4-5-23/h6-7,12-18,20,23H,4-5,8-11,19H2,1-3H3,(H,31,32,35,36)
InChIKeyZAGMHASWWCEMPQ-UHFFFAOYSA-N
MW629.75 g/mol
LogP2.99
Rot. Bonds9

About 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 90183717) has the molecular formula C30H35N11O3S and a molecular weight of 629.75 g/mol. Its IUPAC name is 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID90183717
Molecular FormulaC30H35N11O3S
Molecular Weight629.75 g/mol
Exact Mass629.26
IUPAC Name2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(C)n1cc(-c2cnn(CC(=O)N3CCN(C)CC3)c2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIInChI=1S/C30H35N11O3S/c1-20(2)40-18-25(21-13-33-39(16-21)19-29(42)38-10-8-37(3)9-11-38)24-15-32-28(12-26(24)40)35-27-6-7-31-30(36-27)22-14-34-41(17-22)45(43,44)23-4-5-23/h6-7,12-18,20,23H,4-5,8-11,19H2,1-3H3,(H,31,32,35,36)
InChIKeyZAGMHASWWCEMPQ-UHFFFAOYSA-N
XLogP2.99
TPSA148.96 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.75
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 90183717) is 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is CC(C)n1cc(-c2cnn(CC(=O)N3CCN(C)CC3)c2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21.
What is the InChIKey of 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is ZAGMHASWWCEMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N11O3S/c1-20(2)40-18-25(21-13-33-39(16-21)19-29(42)38-10-8-37(3)9-11-38)24-15-32-28(12-26(24)40)35-27-6-7-31-30(36-27)22-14-34-41(17-22)45(43,44)23-4-5-23/h6-7,12-18,20,23H,4-5,8-11,19H2,1-3H3,(H,31,32,35,36).
What are the key properties of 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 629.75 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 90183717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).