N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-6-piperidin-4-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

C19H24F6N6O5 — CID 171686761

IUPACN-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-6-piperidin-4-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCc1cc(CNc2cc(C3CCNCC3)ncn2)[nH]n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N6O.2C2HF3O2/c1-22-9-13-6-12(20-21-13)8-17-15-7-14(18-10-19-15)11-2-4-16-5-3-11;2*3-2(4,5)1(6)7/h6-7,10-11,16H,2-5,8-9H2,1H3,(H,20,21)(H,17,18,19);2*(H,6,7)
InChIKeyDDAXLESCGSGMTH-UHFFFAOYSA-N
MW530.43 g/mol
LogP2.69
Rot. Bonds6

About N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-6-piperidin-4-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-6-piperidin-4-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171686761) has the molecular formula C19H24F6N6O5 and a molecular weight of 530.43 g/mol. Its IUPAC name is N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-6-piperidin-4-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-6-piperidin-4-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID171686761
Molecular FormulaC19H24F6N6O5
Molecular Weight530.43 g/mol
Exact Mass530.17
IUPAC NameN-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-6-piperidin-4-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCc1cc(CNc2cc(C3CCNCC3)ncn2)[nH]n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N6O.2C2HF3O2/c1-22-9-13-6-12(20-21-13)8-17-15-7-14(18-10-19-15)11-2-4-16-5-3-11;2*3-2(4,5)1(6)7/h6-7,10-11,16H,2-5,8-9H2,1H3,(H,20,21)(H,17,18,19);2*(H,6,7)
InChIKeyDDAXLESCGSGMTH-UHFFFAOYSA-N
XLogP2.69
TPSA162.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.43
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-6-piperidin-4-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-6-piperidin-4-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 171686761) is N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-6-piperidin-4-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-6-piperidin-4-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-6-piperidin-4-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is COCc1cc(CNc2cc(C3CCNCC3)ncn2)[nH]n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-6-piperidin-4-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DDAXLESCGSGMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O.2C2HF3O2/c1-22-9-13-6-12(20-21-13)8-17-15-7-14(18-10-19-15)11-2-4-16-5-3-11;2*3-2(4,5)1(6)7/h6-7,10-11,16H,2-5,8-9H2,1H3,(H,20,21)(H,17,18,19);2*(H,6,7).
What are the key properties of N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-6-piperidin-4-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-6-piperidin-4-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 530.43 g/mol, XLogP of 2.69, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-6-piperidin-4-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171686761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).