1-[5-methoxy-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine

C19H22F3N9O — CID 58676750

IUPAC1-[5-methoxy-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCOc1c(N[C@@H]2CCCNC2)ncnc1-n1nc(Nc2ccc(C(F)(F)F)cc2)nc1N
InChIInChI=1S/C19H22F3N9O/c1-32-14-15(27-13-3-2-8-24-9-13)25-10-26-16(14)31-17(23)29-18(30-31)28-12-6-4-11(5-7-12)19(20,21)22/h4-7,10,13,24H,2-3,8-9H2,1H3,(H,25,26,27)(H3,23,28,29,30)/t13-/m1/s1
InChIKeyQPRLFKZFDGMGAI-CYBMUJFWSA-N
MW449.44 g/mol
LogP2.57
Rot. Bonds6

About 1-[5-methoxy-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine

1-[5-methoxy-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 58676750) has the molecular formula C19H22F3N9O and a molecular weight of 449.44 g/mol. Its IUPAC name is 1-[5-methoxy-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[5-methoxy-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID58676750
Molecular FormulaC19H22F3N9O
Molecular Weight449.44 g/mol
Exact Mass449.19
IUPAC Name1-[5-methoxy-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCOc1c(N[C@@H]2CCCNC2)ncnc1-n1nc(Nc2ccc(C(F)(F)F)cc2)nc1N
InChIInChI=1S/C19H22F3N9O/c1-32-14-15(27-13-3-2-8-24-9-13)25-10-26-16(14)31-17(23)29-18(30-31)28-12-6-4-11(5-7-12)19(20,21)22/h4-7,10,13,24H,2-3,8-9H2,1H3,(H,25,26,27)(H3,23,28,29,30)/t13-/m1/s1
InChIKeyQPRLFKZFDGMGAI-CYBMUJFWSA-N
XLogP2.57
TPSA127.83 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[5-methoxy-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine (CID 58676750) is 1-[5-methoxy-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-[5-methoxy-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[5-methoxy-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine is COc1c(N[C@@H]2CCCNC2)ncnc1-n1nc(Nc2ccc(C(F)(F)F)cc2)nc1N.
What is the InChIKey of 1-[5-methoxy-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is QPRLFKZFDGMGAI-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22F3N9O/c1-32-14-15(27-13-3-2-8-24-9-13)25-10-26-16(14)31-17(23)29-18(30-31)28-12-6-4-11(5-7-12)19(20,21)22/h4-7,10,13,24H,2-3,8-9H2,1H3,(H,25,26,27)(H3,23,28,29,30)/t13-/m1/s1.
What are the key properties of 1-[5-methoxy-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine?
1-[5-methoxy-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 449.44 g/mol, XLogP of 2.57, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58676750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).