N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-[2-(phenylmethoxymethyl)tetrazol-5-yl]quinolin-3-yl]methyl]pyrimidin-2-amine

C36H31F6N9O2 — CID 87679330

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-[2-(phenylmethoxymethyl)tetrazol-5-yl]quinolin-3-yl]methyl]pyrimidin-2-amine
SMILESFC(F)(F)c1cc(CN(Cc2cc3ccccc3nc2-c2nnn(COCc3ccccc3)n2)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H31F6N9O2/c37-35(38,39)28-14-25(15-29(17-28)36(40,41)42)20-50(34-43-18-30(19-44-34)49-10-12-52-13-11-49)21-27-16-26-8-4-5-9-31(26)45-32(27)33-46-48-51(47-33)23-53-22-24-6-2-1-3-7-24/h1-9,14-19H,10-13,20-23H2
InChIKeyNNEXLUMMFAVRJC-UHFFFAOYSA-N
MW735.69 g/mol
LogP6.93
Rot. Bonds11

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-[2-(phenylmethoxymethyl)tetrazol-5-yl]quinolin-3-yl]methyl]pyrimidin-2-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-[2-(phenylmethoxymethyl)tetrazol-5-yl]quinolin-3-yl]methyl]pyrimidin-2-amine (PubChem CID 87679330) has the molecular formula C36H31F6N9O2 and a molecular weight of 735.69 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-[2-(phenylmethoxymethyl)tetrazol-5-yl]quinolin-3-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-[2-(phenylmethoxymethyl)tetrazol-5-yl]quinolin-3-yl]methyl]pyrimidin-2-amine
PubChem CID87679330
Molecular FormulaC36H31F6N9O2
Molecular Weight735.69 g/mol
Exact Mass735.25
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-[2-(phenylmethoxymethyl)tetrazol-5-yl]quinolin-3-yl]methyl]pyrimidin-2-amine
SMILESFC(F)(F)c1cc(CN(Cc2cc3ccccc3nc2-c2nnn(COCc3ccccc3)n2)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H31F6N9O2/c37-35(38,39)28-14-25(15-29(17-28)36(40,41)42)20-50(34-43-18-30(19-44-34)49-10-12-52-13-11-49)21-27-16-26-8-4-5-9-31(26)45-32(27)33-46-48-51(47-33)23-53-22-24-6-2-1-3-7-24/h1-9,14-19H,10-13,20-23H2
InChIKeyNNEXLUMMFAVRJC-UHFFFAOYSA-N
XLogP6.93
TPSA107.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.69
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-[2-(phenylmethoxymethyl)tetrazol-5-yl]quinolin-3-yl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-[2-(phenylmethoxymethyl)tetrazol-5-yl]quinolin-3-yl]methyl]pyrimidin-2-amine (CID 87679330) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-[2-(phenylmethoxymethyl)tetrazol-5-yl]quinolin-3-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-[2-(phenylmethoxymethyl)tetrazol-5-yl]quinolin-3-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-[2-(phenylmethoxymethyl)tetrazol-5-yl]quinolin-3-yl]methyl]pyrimidin-2-amine is FC(F)(F)c1cc(CN(Cc2cc3ccccc3nc2-c2nnn(COCc3ccccc3)n2)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-[2-(phenylmethoxymethyl)tetrazol-5-yl]quinolin-3-yl]methyl]pyrimidin-2-amine?
The InChIKey is NNEXLUMMFAVRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F6N9O2/c37-35(38,39)28-14-25(15-29(17-28)36(40,41)42)20-50(34-43-18-30(19-44-34)49-10-12-52-13-11-49)21-27-16-26-8-4-5-9-31(26)45-32(27)33-46-48-51(47-33)23-53-22-24-6-2-1-3-7-24/h1-9,14-19H,10-13,20-23H2.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-[2-(phenylmethoxymethyl)tetrazol-5-yl]quinolin-3-yl]methyl]pyrimidin-2-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-[2-(phenylmethoxymethyl)tetrazol-5-yl]quinolin-3-yl]methyl]pyrimidin-2-amine has a molecular weight of 735.69 g/mol, XLogP of 6.93, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-[2-(phenylmethoxymethyl)tetrazol-5-yl]quinolin-3-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 87679330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).