2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-(4-propan-2-ylpiperazin-1-yl)azetidin-3-yl]acetonitrile

C21H30N8S — CID 175664506

IUPAC2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-(4-propan-2-ylpiperazin-1-yl)azetidin-3-yl]acetonitrile
SMILESCc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCN(C(C)C)CC4)C3)n2)sn1
InChIInChI=1S/C21H30N8S/c1-15(2)27-7-9-29(10-8-27)21(5-6-22)13-28(14-21)19-16(3)12-23-20(25-19)24-18-11-17(4)26-30-18/h11-12,15H,5,7-10,13-14H2,1-4H3,(H,23,24,25)
InChIKeySJLFCYPDMAKZGD-UHFFFAOYSA-N
MW426.59 g/mol
LogP2.79
Rot. Bonds6

About 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-(4-propan-2-ylpiperazin-1-yl)azetidin-3-yl]acetonitrile

2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-(4-propan-2-ylpiperazin-1-yl)azetidin-3-yl]acetonitrile (PubChem CID 175664506) has the molecular formula C21H30N8S and a molecular weight of 426.59 g/mol. Its IUPAC name is 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-(4-propan-2-ylpiperazin-1-yl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-(4-propan-2-ylpiperazin-1-yl)azetidin-3-yl]acetonitrile
PubChem CID175664506
Molecular FormulaC21H30N8S
Molecular Weight426.59 g/mol
Exact Mass426.23
IUPAC Name2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-(4-propan-2-ylpiperazin-1-yl)azetidin-3-yl]acetonitrile
SMILESCc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCN(C(C)C)CC4)C3)n2)sn1
InChIInChI=1S/C21H30N8S/c1-15(2)27-7-9-29(10-8-27)21(5-6-22)13-28(14-21)19-16(3)12-23-20(25-19)24-18-11-17(4)26-30-18/h11-12,15H,5,7-10,13-14H2,1-4H3,(H,23,24,25)
InChIKeySJLFCYPDMAKZGD-UHFFFAOYSA-N
XLogP2.79
TPSA84.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-(4-propan-2-ylpiperazin-1-yl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-(4-propan-2-ylpiperazin-1-yl)azetidin-3-yl]acetonitrile (CID 175664506) is 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-(4-propan-2-ylpiperazin-1-yl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-(4-propan-2-ylpiperazin-1-yl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-(4-propan-2-ylpiperazin-1-yl)azetidin-3-yl]acetonitrile is Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCN(C(C)C)CC4)C3)n2)sn1.
What is the InChIKey of 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-(4-propan-2-ylpiperazin-1-yl)azetidin-3-yl]acetonitrile?
The InChIKey is SJLFCYPDMAKZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8S/c1-15(2)27-7-9-29(10-8-27)21(5-6-22)13-28(14-21)19-16(3)12-23-20(25-19)24-18-11-17(4)26-30-18/h11-12,15H,5,7-10,13-14H2,1-4H3,(H,23,24,25).
What are the key properties of 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-(4-propan-2-ylpiperazin-1-yl)azetidin-3-yl]acetonitrile?
2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-(4-propan-2-ylpiperazin-1-yl)azetidin-3-yl]acetonitrile has a molecular weight of 426.59 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-(4-propan-2-ylpiperazin-1-yl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 175664506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).