6-N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid)

C22H31F6N5O5 — CID 155825599

IUPAC6-N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)c1cc(N[C@H]2CCO[C@]3(CCN(CC4CC4)C3)C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N5O.2C2HF3O2/c1-22(2)17-9-16(19-13-20-17)21-15-5-8-24-18(10-15)6-7-23(12-18)11-14-3-4-14;2*3-2(4,5)1(6)7/h9,13-15H,3-8,10-12H2,1-2H3,(H,19,20,21);2*(H,6,7)/t15-,18+;;/m0../s1
InChIKeyLFKZSYFPLUDQRG-AOTNPOKMSA-N
MW559.51 g/mol
LogP3.25
Rot. Bonds5

About 6-N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid)

6-N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825599) has the molecular formula C22H31F6N5O5 and a molecular weight of 559.51 g/mol. Its IUPAC name is 6-N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825599
Molecular FormulaC22H31F6N5O5
Molecular Weight559.51 g/mol
Exact Mass559.22
IUPAC Name6-N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)c1cc(N[C@H]2CCO[C@]3(CCN(CC4CC4)C3)C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N5O.2C2HF3O2/c1-22(2)17-9-16(19-13-20-17)21-15-5-8-24-18(10-15)6-7-23(12-18)11-14-3-4-14;2*3-2(4,5)1(6)7/h9,13-15H,3-8,10-12H2,1-2H3,(H,19,20,21);2*(H,6,7)/t15-,18+;;/m0../s1
InChIKeyLFKZSYFPLUDQRG-AOTNPOKMSA-N
XLogP3.25
TPSA128.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.51
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

1-[6-[(2-Propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 129000598
1-[6-[(2-Propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol
CID 129007944
1-[6-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol
CID 129334770
1-[6-[[(2S,3R)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol
CID 129334771
1-[6-[[(2R,3R)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol
CID 129334772
1-[6-[[(2R,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol
CID 129334773
(3S)-1-[6-[[(2S,3R)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 129340159
(3S)-1-[6-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 129340160
(3R)-1-[6-[[(2S,3R)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 129340161
(3R)-1-[6-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 129340162
6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 146115713
(5R,9R)-2-pyrimidin-2-yl-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155824441

Frequently Asked Questions

What is the IUPAC name of 6-N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid) (CID 155825599) is 6-N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid) is CN(C)c1cc(N[C@H]2CCO[C@]3(CCN(CC4CC4)C3)C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LFKZSYFPLUDQRG-AOTNPOKMSA-N. The full InChI is InChI=1S/C18H29N5O.2C2HF3O2/c1-22(2)17-9-16(19-13-20-17)21-15-5-8-24-18(10-15)6-7-23(12-18)11-14-3-4-14;2*3-2(4,5)1(6)7/h9,13-15H,3-8,10-12H2,1-2H3,(H,19,20,21);2*(H,6,7)/t15-,18+;;/m0../s1.
What are the key properties of 6-N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid)?
6-N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.51 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).