1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylazetidine-3-carbonitrile

C19H23N9O2S2 — CID 146645036

IUPAC1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylazetidine-3-carbonitrile
SMILESCc1cc(Nc2nc(NC3CCN(S(=O)(=O)N4CC(C#N)C4)CC3)nc3sccc23)n[nH]1
InChIInChI=1S/C19H23N9O2S2/c1-12-8-16(26-25-12)22-17-15-4-7-31-18(15)24-19(23-17)21-14-2-5-27(6-3-14)32(29,30)28-10-13(9-20)11-28/h4,7-8,13-14H,2-3,5-6,10-11H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyURQUZYLMXDSQFH-UHFFFAOYSA-N
MW473.59 g/mol
LogP2.04
Rot. Bonds6

About 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylazetidine-3-carbonitrile

1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylazetidine-3-carbonitrile (PubChem CID 146645036) has the molecular formula C19H23N9O2S2 and a molecular weight of 473.59 g/mol. Its IUPAC name is 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylazetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylazetidine-3-carbonitrile
PubChem CID146645036
Molecular FormulaC19H23N9O2S2
Molecular Weight473.59 g/mol
Exact Mass473.14
IUPAC Name1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylazetidine-3-carbonitrile
SMILESCc1cc(Nc2nc(NC3CCN(S(=O)(=O)N4CC(C#N)C4)CC3)nc3sccc23)n[nH]1
InChIInChI=1S/C19H23N9O2S2/c1-12-8-16(26-25-12)22-17-15-4-7-31-18(15)24-19(23-17)21-14-2-5-27(6-3-14)32(29,30)28-10-13(9-20)11-28/h4,7-8,13-14H,2-3,5-6,10-11H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyURQUZYLMXDSQFH-UHFFFAOYSA-N
XLogP2.04
TPSA142.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylazetidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylazetidine-3-carbonitrile?
The IUPAC name of 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylazetidine-3-carbonitrile (CID 146645036) is 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylazetidine-3-carbonitrile.
What is the SMILES notation for 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylazetidine-3-carbonitrile?
The canonical SMILES for 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylazetidine-3-carbonitrile is Cc1cc(Nc2nc(NC3CCN(S(=O)(=O)N4CC(C#N)C4)CC3)nc3sccc23)n[nH]1.
What is the InChIKey of 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylazetidine-3-carbonitrile?
The InChIKey is URQUZYLMXDSQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N9O2S2/c1-12-8-16(26-25-12)22-17-15-4-7-31-18(15)24-19(23-17)21-14-2-5-27(6-3-14)32(29,30)28-10-13(9-20)11-28/h4,7-8,13-14H,2-3,5-6,10-11H2,1H3,(H3,21,22,23,24,25,26).
What are the key properties of 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylazetidine-3-carbonitrile?
1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylazetidine-3-carbonitrile has a molecular weight of 473.59 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylazetidine-3-carbonitrile is sourced from PubChem (CID 146645036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).