2-[1-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetonitrile

C18H23N7S — CID 175664489

IUPAC2-[1-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetonitrile
SMILESCc1cc(Nc2nccc(N3CC(CC#N)(N4CCCCC4)C3)n2)sn1
InChIInChI=1S/C18H23N7S/c1-14-11-16(26-23-14)22-17-20-8-5-15(21-17)24-12-18(13-24,6-7-19)25-9-3-2-4-10-25/h5,8,11H,2-4,6,9-10,12-13H2,1H3,(H,20,21,22)
InChIKeyVQYGBFXHJCTEAD-UHFFFAOYSA-N
MW369.50 g/mol
LogP2.94
Rot. Bonds5

About 2-[1-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetonitrile

2-[1-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetonitrile (PubChem CID 175664489) has the molecular formula C18H23N7S and a molecular weight of 369.50 g/mol. Its IUPAC name is 2-[1-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetonitrile
PubChem CID175664489
Molecular FormulaC18H23N7S
Molecular Weight369.50 g/mol
Exact Mass369.17
IUPAC Name2-[1-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetonitrile
SMILESCc1cc(Nc2nccc(N3CC(CC#N)(N4CCCCC4)C3)n2)sn1
InChIInChI=1S/C18H23N7S/c1-14-11-16(26-23-14)22-17-20-8-5-15(21-17)24-12-18(13-24,6-7-19)25-9-3-2-4-10-25/h5,8,11H,2-4,6,9-10,12-13H2,1H3,(H,20,21,22)
InChIKeyVQYGBFXHJCTEAD-UHFFFAOYSA-N
XLogP2.94
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetonitrile (CID 175664489) is 2-[1-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetonitrile is Cc1cc(Nc2nccc(N3CC(CC#N)(N4CCCCC4)C3)n2)sn1.
What is the InChIKey of 2-[1-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetonitrile?
The InChIKey is VQYGBFXHJCTEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7S/c1-14-11-16(26-23-14)22-17-20-8-5-15(21-17)24-12-18(13-24,6-7-19)25-9-3-2-4-10-25/h5,8,11H,2-4,6,9-10,12-13H2,1H3,(H,20,21,22).
What are the key properties of 2-[1-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetonitrile?
2-[1-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetonitrile has a molecular weight of 369.50 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetonitrile is sourced from PubChem (CID 175664489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).