6-[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-5-methyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine

C18H22FN9 — CID 167907383

IUPAC6-[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-5-methyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
SMILESCc1c(N[C@@H](C)c2ncn[nH]2)ncnc1N1CCN(c2cncc(F)c2)CC1
InChIInChI=1S/C18H22FN9/c1-12-16(25-13(2)17-22-11-24-26-17)21-10-23-18(12)28-5-3-27(4-6-28)15-7-14(19)8-20-9-15/h7-11,13H,3-6H2,1-2H3,(H,21,23,25)(H,22,24,26)/t13-/m0/s1
InChIKeyMHWYUPFPDNRGIF-ZDUSSCGKSA-N
MW383.44 g/mol
LogP1.94
Rot. Bonds5

About 6-[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-5-methyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine

6-[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-5-methyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine (PubChem CID 167907383) has the molecular formula C18H22FN9 and a molecular weight of 383.44 g/mol. Its IUPAC name is 6-[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-5-methyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-5-methyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
PubChem CID167907383
Molecular FormulaC18H22FN9
Molecular Weight383.44 g/mol
Exact Mass383.20
IUPAC Name6-[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-5-methyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
SMILESCc1c(N[C@@H](C)c2ncn[nH]2)ncnc1N1CCN(c2cncc(F)c2)CC1
InChIInChI=1S/C18H22FN9/c1-12-16(25-13(2)17-22-11-24-26-17)21-10-23-18(12)28-5-3-27(4-6-28)15-7-14(19)8-20-9-15/h7-11,13H,3-6H2,1-2H3,(H,21,23,25)(H,22,24,26)/t13-/m0/s1
InChIKeyMHWYUPFPDNRGIF-ZDUSSCGKSA-N
XLogP1.94
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-5-methyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-5-methyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine (CID 167907383) is 6-[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-5-methyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-5-methyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-5-methyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine is Cc1c(N[C@@H](C)c2ncn[nH]2)ncnc1N1CCN(c2cncc(F)c2)CC1.
What is the InChIKey of 6-[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-5-methyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine?
The InChIKey is MHWYUPFPDNRGIF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22FN9/c1-12-16(25-13(2)17-22-11-24-26-17)21-10-23-18(12)28-5-3-27(4-6-28)15-7-14(19)8-20-9-15/h7-11,13H,3-6H2,1-2H3,(H,21,23,25)(H,22,24,26)/t13-/m0/s1.
What are the key properties of 6-[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-5-methyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine?
6-[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-5-methyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine has a molecular weight of 383.44 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-5-methyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 167907383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).