6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine

C23H27N9O4S2 — CID 122509922

IUPAC6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine
SMILESCC(C)n1nc(NC2CCS(=O)(=O)C2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIInChI=1S/C23H27N9O4S2/c1-14(2)32-19-9-21(25-11-18(19)23(30-32)27-16-6-8-37(33,34)13-16)28-20-5-7-24-22(29-20)15-10-26-31(12-15)38(35,36)17-3-4-17/h5,7,9-12,14,16-17H,3-4,6,8,13H2,1-2H3,(H,27,30)(H,24,25,28,29)
InChIKeyMRUBMBTZKPQUTK-UHFFFAOYSA-N
MW557.66 g/mol
LogP2.35
Rot. Bonds8

About 6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine

6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine (PubChem CID 122509922) has the molecular formula C23H27N9O4S2 and a molecular weight of 557.66 g/mol. Its IUPAC name is 6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine.

Molecular Properties

Compound Name6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine
PubChem CID122509922
Molecular FormulaC23H27N9O4S2
Molecular Weight557.66 g/mol
Exact Mass557.16
IUPAC Name6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine
SMILESCC(C)n1nc(NC2CCS(=O)(=O)C2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIInChI=1S/C23H27N9O4S2/c1-14(2)32-19-9-21(25-11-18(19)23(30-32)27-16-6-8-37(33,34)13-16)28-20-5-7-24-22(29-20)15-10-26-31(12-15)38(35,36)17-3-4-17/h5,7,9-12,14,16-17H,3-4,6,8,13H2,1-2H3,(H,27,30)(H,24,25,28,29)
InChIKeyMRUBMBTZKPQUTK-UHFFFAOYSA-N
XLogP2.35
TPSA166.65 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine?
The IUPAC name of 6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine (CID 122509922) is 6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine.
What is the SMILES notation for 6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine?
The canonical SMILES for 6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine is CC(C)n1nc(NC2CCS(=O)(=O)C2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21.
What is the InChIKey of 6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine?
The InChIKey is MRUBMBTZKPQUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O4S2/c1-14(2)32-19-9-21(25-11-18(19)23(30-32)27-16-6-8-37(33,34)13-16)28-20-5-7-24-22(29-20)15-10-26-31(12-15)38(35,36)17-3-4-17/h5,7,9-12,14,16-17H,3-4,6,8,13H2,1-2H3,(H,27,30)(H,24,25,28,29).
What are the key properties of 6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine?
6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine has a molecular weight of 557.66 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine is sourced from PubChem (CID 122509922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).