(4S,5S)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane

C17H25FN4O — CID 124796738

IUPAC(4S,5S)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane
SMILESCOC[C@@H]1CN(CC2CC2)C[C@]12CCN(c1ncc(F)cn1)C2
InChIInChI=1S/C17H25FN4O/c1-23-10-14-9-21(8-13-2-3-13)11-17(14)4-5-22(12-17)16-19-6-15(18)7-20-16/h6-7,13-14H,2-5,8-12H2,1H3/t14-,17-/m0/s1
InChIKeyTYBVHCXAUGRMID-YOEHRIQHSA-N
MW320.41 g/mol
LogP1.80
Rot. Bonds5

About (4S,5S)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane

(4S,5S)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane (PubChem CID 124796738) has the molecular formula C17H25FN4O and a molecular weight of 320.41 g/mol. Its IUPAC name is (4S,5S)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane.

Molecular Properties

Compound Name(4S,5S)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane
PubChem CID124796738
Molecular FormulaC17H25FN4O
Molecular Weight320.41 g/mol
Exact Mass320.20
IUPAC Name(4S,5S)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane
SMILESCOC[C@@H]1CN(CC2CC2)C[C@]12CCN(c1ncc(F)cn1)C2
InChIInChI=1S/C17H25FN4O/c1-23-10-14-9-21(8-13-2-3-13)11-17(14)4-5-22(12-17)16-19-6-15(18)7-20-16/h6-7,13-14H,2-5,8-12H2,1H3/t14-,17-/m0/s1
InChIKeyTYBVHCXAUGRMID-YOEHRIQHSA-N
XLogP1.80
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Cyclopropylmethyl)-8-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 133137216
2-[1-(5-Fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropan-1-ol
CID 172744912
1-[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine
CID 97420473
(3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97423201
(3R)-3-(cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane
CID 97483213
(3S)-3-(cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane
CID 97483214
(5R,9S)-9-(cyclopropylmethoxymethyl)-2-(5-fluoropyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.4]nonane
CID 97483315
(4R,5R)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane
CID 97483586
(4S,5R)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane
CID 97487090
N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-N-ethylethanamine
CID 124229859
N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-N-ethylethanamine
CID 124229860
(4S)-8-(5-fluoropyrimidin-2-yl)-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane
CID 124791544

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane?
The IUPAC name of (4S,5S)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane (CID 124796738) is (4S,5S)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane.
What is the SMILES notation for (4S,5S)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane?
The canonical SMILES for (4S,5S)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane is COC[C@@H]1CN(CC2CC2)C[C@]12CCN(c1ncc(F)cn1)C2.
What is the InChIKey of (4S,5S)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane?
The InChIKey is TYBVHCXAUGRMID-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H25FN4O/c1-23-10-14-9-21(8-13-2-3-13)11-17(14)4-5-22(12-17)16-19-6-15(18)7-20-16/h6-7,13-14H,2-5,8-12H2,1H3/t14-,17-/m0/s1.
What are the key properties of (4S,5S)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane?
(4S,5S)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane has a molecular weight of 320.41 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane is sourced from PubChem (CID 124796738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).