[1-[2-amino-6-[1-(difluoromethyl)-3-methylpyrazol-4-yl]pyrimidin-4-yl]azetidin-3-yl]-methylcarbamic acid

C14H17F2N7O2 — CID 166793462

IUPAC[1-[2-amino-6-[1-(difluoromethyl)-3-methylpyrazol-4-yl]pyrimidin-4-yl]azetidin-3-yl]-methylcarbamic acid
SMILESCc1nn(C(F)F)cc1-c1cc(N2CC(N(C)C(=O)O)C2)nc(N)n1
InChIInChI=1S/C14H17F2N7O2/c1-7-9(6-23(20-7)12(15)16)10-3-11(19-13(17)18-10)22-4-8(5-22)21(2)14(24)25/h3,6,8,12H,4-5H2,1-2H3,(H,24,25)(H2,17,18,19)
InChIKeyKVZFQEKNLZCBLE-UHFFFAOYSA-N
MW353.33 g/mol
LogP1.42
Rot. Bonds4

About [1-[2-amino-6-[1-(difluoromethyl)-3-methylpyrazol-4-yl]pyrimidin-4-yl]azetidin-3-yl]-methylcarbamic acid

[1-[2-amino-6-[1-(difluoromethyl)-3-methylpyrazol-4-yl]pyrimidin-4-yl]azetidin-3-yl]-methylcarbamic acid (PubChem CID 166793462) has the molecular formula C14H17F2N7O2 and a molecular weight of 353.33 g/mol. Its IUPAC name is [1-[2-amino-6-[1-(difluoromethyl)-3-methylpyrazol-4-yl]pyrimidin-4-yl]azetidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[2-amino-6-[1-(difluoromethyl)-3-methylpyrazol-4-yl]pyrimidin-4-yl]azetidin-3-yl]-methylcarbamic acid
PubChem CID166793462
Molecular FormulaC14H17F2N7O2
Molecular Weight353.33 g/mol
Exact Mass353.14
IUPAC Name[1-[2-amino-6-[1-(difluoromethyl)-3-methylpyrazol-4-yl]pyrimidin-4-yl]azetidin-3-yl]-methylcarbamic acid
SMILESCc1nn(C(F)F)cc1-c1cc(N2CC(N(C)C(=O)O)C2)nc(N)n1
InChIInChI=1S/C14H17F2N7O2/c1-7-9(6-23(20-7)12(15)16)10-3-11(19-13(17)18-10)22-4-8(5-22)21(2)14(24)25/h3,6,8,12H,4-5H2,1-2H3,(H,24,25)(H2,17,18,19)
InChIKeyKVZFQEKNLZCBLE-UHFFFAOYSA-N
XLogP1.42
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R)-1-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-methylcarbamic acid
CID 166758966
[(3R)-1-[2-amino-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-methylcarbamic acid
CID 166758948
[1-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]-3-methylpyrrolidin-3-yl]-methylcarbamic acid
CID 166758968
4-(1,3-dimethylpyrazol-4-yl)-6-(3-methylpyrrolidin-1-yl)pyrimidin-2-amine
CID 175165632
4-[2-(difluoromethyl)-3-methyl-1H-pyrazol-2-ium-4-yl]-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine
CID 168770975
4-(3-bromo-1-methylpyrazol-4-yl)-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine
CID 166492499
tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate
CID 75630745
[1-(2-hydrazinyl-7-methylpyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl]-methylcarbamic acid
CID 89477554
[1-(2-chloro-7-methylpyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl]-methylcarbamic acid
CID 89477527
[1-(7-bromo-2-chloro-6-methylpyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl]-methylcarbamic acid
CID 89477663
[(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-propan-2-ylcarbamic acid
CID 66990713
[4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]phenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone
CID 122561645

Frequently Asked Questions

What is the IUPAC name of [1-[2-amino-6-[1-(difluoromethyl)-3-methylpyrazol-4-yl]pyrimidin-4-yl]azetidin-3-yl]-methylcarbamic acid?
The IUPAC name of [1-[2-amino-6-[1-(difluoromethyl)-3-methylpyrazol-4-yl]pyrimidin-4-yl]azetidin-3-yl]-methylcarbamic acid (CID 166793462) is [1-[2-amino-6-[1-(difluoromethyl)-3-methylpyrazol-4-yl]pyrimidin-4-yl]azetidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [1-[2-amino-6-[1-(difluoromethyl)-3-methylpyrazol-4-yl]pyrimidin-4-yl]azetidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [1-[2-amino-6-[1-(difluoromethyl)-3-methylpyrazol-4-yl]pyrimidin-4-yl]azetidin-3-yl]-methylcarbamic acid is Cc1nn(C(F)F)cc1-c1cc(N2CC(N(C)C(=O)O)C2)nc(N)n1.
What is the InChIKey of [1-[2-amino-6-[1-(difluoromethyl)-3-methylpyrazol-4-yl]pyrimidin-4-yl]azetidin-3-yl]-methylcarbamic acid?
The InChIKey is KVZFQEKNLZCBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N7O2/c1-7-9(6-23(20-7)12(15)16)10-3-11(19-13(17)18-10)22-4-8(5-22)21(2)14(24)25/h3,6,8,12H,4-5H2,1-2H3,(H,24,25)(H2,17,18,19).
What are the key properties of [1-[2-amino-6-[1-(difluoromethyl)-3-methylpyrazol-4-yl]pyrimidin-4-yl]azetidin-3-yl]-methylcarbamic acid?
[1-[2-amino-6-[1-(difluoromethyl)-3-methylpyrazol-4-yl]pyrimidin-4-yl]azetidin-3-yl]-methylcarbamic acid has a molecular weight of 353.33 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-amino-6-[1-(difluoromethyl)-3-methylpyrazol-4-yl]pyrimidin-4-yl]azetidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 166793462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).