pyridin-2-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)

C23H25F6N5O6 — CID 155846838

IUPACpyridin-2-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccccn1)N1CCC2(CC1)CC(Nc1ncccn1)CCO2
InChIInChI=1S/C19H23N5O2.2C2HF3O2/c25-17(16-4-1-2-8-20-16)24-11-6-19(7-12-24)14-15(5-13-26-19)23-18-21-9-3-10-22-18;2*3-2(4,5)1(6)7/h1-4,8-10,15H,5-7,11-14H2,(H,21,22,23);2*(H,6,7)
InChIKeyJVXYBLXMGYDDKW-UHFFFAOYSA-N
MW581.47 g/mol
LogP3.40
Rot. Bonds3

About pyridin-2-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)

pyridin-2-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155846838) has the molecular formula C23H25F6N5O6 and a molecular weight of 581.47 g/mol. Its IUPAC name is pyridin-2-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namepyridin-2-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155846838
Molecular FormulaC23H25F6N5O6
Molecular Weight581.47 g/mol
Exact Mass581.17
IUPAC Namepyridin-2-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccccn1)N1CCC2(CC1)CC(Nc1ncccn1)CCO2
InChIInChI=1S/C19H23N5O2.2C2HF3O2/c25-17(16-4-1-2-8-20-16)24-11-6-19(7-12-24)14-15(5-13-26-19)23-18-21-9-3-10-22-18;2*3-2(4,5)1(6)7/h1-4,8-10,15H,5-7,11-14H2,(H,21,22,23);2*(H,6,7)
InChIKeyJVXYBLXMGYDDKW-UHFFFAOYSA-N
XLogP3.40
TPSA154.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.47
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 12001567
N-[2-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]pyrimidin-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 129625991
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-prop-1-ynylpyridin-2-yl)methanone
CID 130341859
N-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118744311
N-[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118744313
N-[2-(dimethylamino)ethyl]-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118745018
N-(3-methoxypropyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118745020
N-(2-hydroxyethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118745400
2-Pyridin-2-yl-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746762
[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 127021352
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127021825
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127021981

Frequently Asked Questions

What is the IUPAC name of pyridin-2-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of pyridin-2-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 155846838) is pyridin-2-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for pyridin-2-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for pyridin-2-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccccn1)N1CCC2(CC1)CC(Nc1ncccn1)CCO2.
What is the InChIKey of pyridin-2-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JVXYBLXMGYDDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2.2C2HF3O2/c25-17(16-4-1-2-8-20-16)24-11-6-19(7-12-24)14-15(5-13-26-19)23-18-21-9-3-10-22-18;2*3-2(4,5)1(6)7/h1-4,8-10,15H,5-7,11-14H2,(H,21,22,23);2*(H,6,7).
What are the key properties of pyridin-2-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
pyridin-2-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 581.47 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155846838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).