(5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)

C23H32F6N4O6 — CID 155833209

IUPAC(5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N[C@@H]2CCO[C@]3(CCN(CC4CCOCC4)C3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O2.2C2HF3O2/c1-15-11-20-18(21-12-15)22-17-4-9-25-19(10-17)5-6-23(14-19)13-16-2-7-24-8-3-16;2*3-2(4,5)1(6)7/h11-12,16-17H,2-10,13-14H2,1H3,(H,20,21,22);2*(H,6,7)/t17-,19-;;/m1../s1
InChIKeySUBVMFRFNJQBQF-WGMYLSDTSA-N
MW574.52 g/mol
LogP3.51
Rot. Bonds4

About (5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)

(5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155833209) has the molecular formula C23H32F6N4O6 and a molecular weight of 574.52 g/mol. Its IUPAC name is (5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155833209
Molecular FormulaC23H32F6N4O6
Molecular Weight574.52 g/mol
Exact Mass574.22
IUPAC Name(5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N[C@@H]2CCO[C@]3(CCN(CC4CCOCC4)C3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O2.2C2HF3O2/c1-15-11-20-18(21-12-15)22-17-4-9-25-19(10-17)5-6-23(14-19)13-16-2-7-24-8-3-16;2*3-2(4,5)1(6)7/h11-12,16-17H,2-10,13-14H2,1H3,(H,20,21,22);2*(H,6,7)/t17-,19-;;/m1../s1
InChIKeySUBVMFRFNJQBQF-WGMYLSDTSA-N
XLogP3.51
TPSA134.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.52
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127021444
(3S,3aS,7aR)-1-(cyclopropylmethyl)-N-methyl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021837
N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131660511
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371850
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371851
(3R,5S)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371852
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371853
2-[(3R,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid
CID 97489729
2-[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid
CID 97489730
2-[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid
CID 124521973
2-[(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid
CID 124521974
2-[3-[(5-Fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid
CID 131649705

Frequently Asked Questions

What is the IUPAC name of (5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) (CID 155833209) is (5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(N[C@@H]2CCO[C@]3(CCN(CC4CCOCC4)C3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SUBVMFRFNJQBQF-WGMYLSDTSA-N. The full InChI is InChI=1S/C19H30N4O2.2C2HF3O2/c1-15-11-20-18(21-12-15)22-17-4-9-25-19(10-17)5-6-23(14-19)13-16-2-7-24-8-3-16;2*3-2(4,5)1(6)7/h11-12,16-17H,2-10,13-14H2,1H3,(H,20,21,22);2*(H,6,7)/t17-,19-;;/m1../s1.
What are the key properties of (5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
(5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 574.52 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155833209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).