6-(3,3-difluoroazetidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine

C16H17F3N10 — CID 25176992

IUPAC6-(3,3-difluoroazetidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine
SMILESCc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CC(F)(F)C3)n2)n[nH]1
InChIInChI=1S/C16H17F3N10/c1-8-3-11(28-27-8)23-14-24-13(22-9(2)12-20-4-10(17)5-21-12)25-15(26-14)29-6-16(18,19)7-29/h3-5,9H,6-7H2,1-2H3,(H3,22,23,24,25,26,27,28)/t9-/m0/s1
InChIKeySMIKMKUZKPPUHQ-VIFPVBQESA-N
MW406.38 g/mol
LogP2.20
Rot. Bonds6

About 6-(3,3-difluoroazetidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine

6-(3,3-difluoroazetidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 25176992) has the molecular formula C16H17F3N10 and a molecular weight of 406.38 g/mol. Its IUPAC name is 6-(3,3-difluoroazetidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(3,3-difluoroazetidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine
PubChem CID25176992
Molecular FormulaC16H17F3N10
Molecular Weight406.38 g/mol
Exact Mass406.16
IUPAC Name6-(3,3-difluoroazetidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine
SMILESCc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CC(F)(F)C3)n2)n[nH]1
InChIInChI=1S/C16H17F3N10/c1-8-3-11(28-27-8)23-14-24-13(22-9(2)12-20-4-10(17)5-21-12)25-15(26-14)29-6-16(18,19)7-29/h3-5,9H,6-7H2,1-2H3,(H3,22,23,24,25,26,27,28)/t9-/m0/s1
InChIKeySMIKMKUZKPPUHQ-VIFPVBQESA-N
XLogP2.20
TPSA120.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluoroazetidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(3,3-difluoroazetidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine (CID 25176992) is 6-(3,3-difluoroazetidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(3,3-difluoroazetidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(3,3-difluoroazetidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine is Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CC(F)(F)C3)n2)n[nH]1.
What is the InChIKey of 6-(3,3-difluoroazetidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is SMIKMKUZKPPUHQ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H17F3N10/c1-8-3-11(28-27-8)23-14-24-13(22-9(2)12-20-4-10(17)5-21-12)25-15(26-14)29-6-16(18,19)7-29/h3-5,9H,6-7H2,1-2H3,(H3,22,23,24,25,26,27,28)/t9-/m0/s1.
What are the key properties of 6-(3,3-difluoroazetidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine?
6-(3,3-difluoroazetidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 406.38 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluoroazetidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 25176992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).