2-methyl-3-propan-2-yl-1'-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)spiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)

C27H32F6N6O4S — CID 155831171

IUPAC2-methyl-3-propan-2-yl-1'-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)spiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc2c(n1C(C)C)CN(Cc1ccsc1)CC21CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N6S.2C2HF3O2/c1-17(2)29-18(3)26-21-20(29)14-27(13-19-5-12-30-15-19)16-23(21)6-10-28(11-7-23)22-24-8-4-9-25-22;2*3-2(4,5)1(6)7/h4-5,8-9,12,15,17H,6-7,10-11,13-14,16H2,1-3H3;2*(H,6,7)
InChIKeyMPNCPFRHYNLYCO-UHFFFAOYSA-N
MW650.65 g/mol
LogP5.44
Rot. Bonds4

About 2-methyl-3-propan-2-yl-1'-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)spiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)

2-methyl-3-propan-2-yl-1'-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)spiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831171) has the molecular formula C27H32F6N6O4S and a molecular weight of 650.65 g/mol. Its IUPAC name is 2-methyl-3-propan-2-yl-1'-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)spiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-methyl-3-propan-2-yl-1'-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)spiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
PubChem CID155831171
Molecular FormulaC27H32F6N6O4S
Molecular Weight650.65 g/mol
Exact Mass650.21
IUPAC Name2-methyl-3-propan-2-yl-1'-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)spiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc2c(n1C(C)C)CN(Cc1ccsc1)CC21CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N6S.2C2HF3O2/c1-17(2)29-18(3)26-21-20(29)14-27(13-19-5-12-30-15-19)16-23(21)6-10-28(11-7-23)22-24-8-4-9-25-22;2*3-2(4,5)1(6)7/h4-5,8-9,12,15,17H,6-7,10-11,13-14,16H2,1-3H3;2*(H,6,7)
InChIKeyMPNCPFRHYNLYCO-UHFFFAOYSA-N
XLogP5.44
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.65
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-propan-2-yl-1'-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)spiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-methyl-3-propan-2-yl-1'-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)spiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid) (CID 155831171) is 2-methyl-3-propan-2-yl-1'-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)spiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-methyl-3-propan-2-yl-1'-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)spiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-methyl-3-propan-2-yl-1'-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)spiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid) is Cc1nc2c(n1C(C)C)CN(Cc1ccsc1)CC21CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-3-propan-2-yl-1'-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)spiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MPNCPFRHYNLYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6S.2C2HF3O2/c1-17(2)29-18(3)26-21-20(29)14-27(13-19-5-12-30-15-19)16-23(21)6-10-28(11-7-23)22-24-8-4-9-25-22;2*3-2(4,5)1(6)7/h4-5,8-9,12,15,17H,6-7,10-11,13-14,16H2,1-3H3;2*(H,6,7).
What are the key properties of 2-methyl-3-propan-2-yl-1'-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)spiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
2-methyl-3-propan-2-yl-1'-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)spiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid) has a molecular weight of 650.65 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-propan-2-yl-1'-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)spiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).