3-[(3R,4S)-1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

C20H32FN5O2 — CID 72907730

IUPAC3-[(3R,4S)-1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol
SMILESOCCC[C@@H]1CN(c2ncc(F)c(N3CCCC3)n2)CC[C@@H]1N1CCOCC1
InChIInChI=1S/C20H32FN5O2/c21-17-14-22-20(23-19(17)25-6-1-2-7-25)26-8-5-18(16(15-26)4-3-11-27)24-9-12-28-13-10-24/h14,16,18,27H,1-13,15H2/t16-,18+/m1/s1
InChIKeyYYWQVCHCQKHWIL-AEFFLSMTSA-N
MW393.51 g/mol
LogP1.52
Rot. Bonds6

About 3-[(3R,4S)-1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

3-[(3R,4S)-1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol (PubChem CID 72907730) has the molecular formula C20H32FN5O2 and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-[(3R,4S)-1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(3R,4S)-1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol
PubChem CID72907730
Molecular FormulaC20H32FN5O2
Molecular Weight393.51 g/mol
Exact Mass393.25
IUPAC Name3-[(3R,4S)-1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol
SMILESOCCC[C@@H]1CN(c2ncc(F)c(N3CCCC3)n2)CC[C@@H]1N1CCOCC1
InChIInChI=1S/C20H32FN5O2/c21-17-14-22-20(23-19(17)25-6-1-2-7-25)26-8-5-18(16(15-26)4-3-11-27)24-9-12-28-13-10-24/h14,16,18,27H,1-13,15H2/t16-,18+/m1/s1
InChIKeyYYWQVCHCQKHWIL-AEFFLSMTSA-N
XLogP1.52
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(3R,4S)-1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

[1-[5-Fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol
CID 72916904
3-[(3R*,4S*)-1-(5-isopropylpyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol
CID 72920254
(3-Endo)-8-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 50951084
N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131660511
8-(5-Fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 131660931
(1S,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 169741140
(1S,5R)-3-[1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 169742392
(3R*,4R*)-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-4-(hydroxymethyl)-3-piperidinol
CID 56894609
[3-Allyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidin-3-yl]methanol
CID 70774214
3-{(3R*,4S*)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid
CID 72841309
{(3S*,5R*)-5-[(dimethylamino)methyl]-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-3-piperidinyl}methanol
CID 72849221
7-(5-Fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-oxa-7-azaspiro[4.5]decane
CID 72892272

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol?
The IUPAC name of 3-[(3R,4S)-1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol (CID 72907730) is 3-[(3R,4S)-1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol.
What is the SMILES notation for 3-[(3R,4S)-1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol?
The canonical SMILES for 3-[(3R,4S)-1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol is OCCC[C@@H]1CN(c2ncc(F)c(N3CCCC3)n2)CC[C@@H]1N1CCOCC1.
What is the InChIKey of 3-[(3R,4S)-1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol?
The InChIKey is YYWQVCHCQKHWIL-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H32FN5O2/c21-17-14-22-20(23-19(17)25-6-1-2-7-25)26-8-5-18(16(15-26)4-3-11-27)24-9-12-28-13-10-24/h14,16,18,27H,1-13,15H2/t16-,18+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol?
3-[(3R,4S)-1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol has a molecular weight of 393.51 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol is sourced from PubChem (CID 72907730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).