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

C18H21F2N7S — CID 176723577

IUPAC2-[3-[(2,2-difluorocyclopropyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCc1cc(Nc2ncc(C)c(N3CC(CC#N)(NCC4CC4(F)F)C3)n2)sn1
InChIInChI=1S/C18H21F2N7S/c1-11-7-22-16(24-14-5-12(2)26-28-14)25-15(11)27-9-17(10-27,3-4-21)23-8-13-6-18(13,19)20/h5,7,13,23H,3,6,8-10H2,1-2H3,(H,22,24,25)
InChIKeyUIZKWWOMVOYOON-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.01
Rot. Bonds7

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

2-[3-[(2,2-difluorocyclopropyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723577) has the molecular formula C18H21F2N7S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[3-[(2,2-difluorocyclopropyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(2,2-difluorocyclopropyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID176723577
Molecular FormulaC18H21F2N7S
Molecular Weight405.48 g/mol
Exact Mass405.15
IUPAC Name2-[3-[(2,2-difluorocyclopropyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCc1cc(Nc2ncc(C)c(N3CC(CC#N)(NCC4CC4(F)F)C3)n2)sn1
InChIInChI=1S/C18H21F2N7S/c1-11-7-22-16(24-14-5-12(2)26-28-14)25-15(11)27-9-17(10-27,3-4-21)23-8-13-6-18(13,19)20/h5,7,13,23H,3,6,8-10H2,1-2H3,(H,22,24,25)
InChIKeyUIZKWWOMVOYOON-UHFFFAOYSA-N
XLogP3.01
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,2-difluorocyclopropyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[(2,2-difluorocyclopropyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723577) is 2-[3-[(2,2-difluorocyclopropyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(2,2-difluorocyclopropyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[(2,2-difluorocyclopropyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(NCC4CC4(F)F)C3)n2)sn1.
What is the InChIKey of 2-[3-[(2,2-difluorocyclopropyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is UIZKWWOMVOYOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N7S/c1-11-7-22-16(24-14-5-12(2)26-28-14)25-15(11)27-9-17(10-27,3-4-21)23-8-13-6-18(13,19)20/h5,7,13,23H,3,6,8-10H2,1-2H3,(H,22,24,25).
What are the key properties of 2-[3-[(2,2-difluorocyclopropyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
2-[3-[(2,2-difluorocyclopropyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 405.48 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,2-difluorocyclopropyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).