(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

C21H28F6N4O5 — CID 155827901

IUPAC(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCOC[C@@H]1CN(CC2CC2)C[C@@]12CCN(c1ncccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O.2C2HF3O2/c1-22-11-15-10-20(9-14-3-4-14)12-17(15)5-8-21(13-17)16-18-6-2-7-19-16;2*3-2(4,5)1(6)7/h2,6-7,14-15H,3-5,8-13H2,1H3;2*(H,6,7)/t15-,17+;;/m0../s1
InChIKeySHZDQLRIJHRACE-WUGUAYAESA-N
MW530.47 g/mol
LogP2.93
Rot. Bonds5

About (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827901) has the molecular formula C21H28F6N4O5 and a molecular weight of 530.47 g/mol. Its IUPAC name is (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155827901
Molecular FormulaC21H28F6N4O5
Molecular Weight530.47 g/mol
Exact Mass530.20
IUPAC Name(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCOC[C@@H]1CN(CC2CC2)C[C@@]12CCN(c1ncccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O.2C2HF3O2/c1-22-11-15-10-20(9-14-3-4-14)12-17(15)5-8-21(13-17)16-18-6-2-7-19-16;2*3-2(4,5)1(6)7/h2,6-7,14-15H,3-5,8-13H2,1H3;2*(H,6,7)/t15-,17+;;/m0../s1
InChIKeySHZDQLRIJHRACE-WUGUAYAESA-N
XLogP2.93
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155827901) is (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is COC[C@@H]1CN(CC2CC2)C[C@@]12CCN(c1ncccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SHZDQLRIJHRACE-WUGUAYAESA-N. The full InChI is InChI=1S/C17H26N4O.2C2HF3O2/c1-22-11-15-10-20(9-14-3-4-14)12-17(15)5-8-21(13-17)16-18-6-2-7-19-16;2*3-2(4,5)1(6)7/h2,6-7,14-15H,3-5,8-13H2,1H3;2*(H,6,7)/t15-,17+;;/m0../s1.
What are the key properties of (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 530.47 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).