3-(6-ethyl-5-fluoropyrimidin-4-yl)-N-(3-methoxyphenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide

C19H22FN5O2 — CID 172906147

IUPAC3-(6-ethyl-5-fluoropyrimidin-4-yl)-N-(3-methoxyphenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
SMILESCCc1ncnc(N2CC3CC(C2)N3C(=O)Nc2cccc(OC)c2)c1F
InChIInChI=1S/C19H22FN5O2/c1-3-16-17(20)18(22-11-21-16)24-9-13-8-14(10-24)25(13)19(26)23-12-5-4-6-15(7-12)27-2/h4-7,11,13-14H,3,8-10H2,1-2H3,(H,23,26)
InChIKeyWPYIORGAWRIPEA-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.68
Rot. Bonds4

About 3-(6-ethyl-5-fluoropyrimidin-4-yl)-N-(3-methoxyphenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide

3-(6-ethyl-5-fluoropyrimidin-4-yl)-N-(3-methoxyphenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 172906147) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is 3-(6-ethyl-5-fluoropyrimidin-4-yl)-N-(3-methoxyphenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound Name3-(6-ethyl-5-fluoropyrimidin-4-yl)-N-(3-methoxyphenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID172906147
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Name3-(6-ethyl-5-fluoropyrimidin-4-yl)-N-(3-methoxyphenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
SMILESCCc1ncnc(N2CC3CC(C2)N3C(=O)Nc2cccc(OC)c2)c1F
InChIInChI=1S/C19H22FN5O2/c1-3-16-17(20)18(22-11-21-16)24-9-13-8-14(10-24)25(13)19(26)23-12-5-4-6-15(7-12)27-2/h4-7,11,13-14H,3,8-10H2,1-2H3,(H,23,26)
InChIKeyWPYIORGAWRIPEA-UHFFFAOYSA-N
XLogP2.68
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(2-methoxyphenyl)acetamide
CID 172904343
(1R,5R)-3-acetamido-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110447
N-(3,5-dimethoxyphenyl)-1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-amine
CID 133420175
N-(3-methoxyphenyl)-3-pyridin-2-yloxyazetidine-1-carboxamide
CID 122247293
N-(3-methoxyphenyl)-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
CID 90557519
(1R,5R)-3-(cyclopropanecarbonylamino)-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110448
N-(3-methoxyphenyl)-3-(triazol-1-yl)azetidine-1-carboxamide
CID 121154881
4-(hydroxymethyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 61320986
4-(6-ethoxy-2-pyridinyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 136524178
(1S,5S)-3-benzamido-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 7403544
(3R)-3-hydroxy-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63362733
(3S)-N-(3-methoxyphenyl)-3-(propanoylamino)piperidine-1-carboxamide
CID 95139124

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethyl-5-fluoropyrimidin-4-yl)-N-(3-methoxyphenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of 3-(6-ethyl-5-fluoropyrimidin-4-yl)-N-(3-methoxyphenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide (CID 172906147) is 3-(6-ethyl-5-fluoropyrimidin-4-yl)-N-(3-methoxyphenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for 3-(6-ethyl-5-fluoropyrimidin-4-yl)-N-(3-methoxyphenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for 3-(6-ethyl-5-fluoropyrimidin-4-yl)-N-(3-methoxyphenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide is CCc1ncnc(N2CC3CC(C2)N3C(=O)Nc2cccc(OC)c2)c1F.
What is the InChIKey of 3-(6-ethyl-5-fluoropyrimidin-4-yl)-N-(3-methoxyphenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is WPYIORGAWRIPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2/c1-3-16-17(20)18(22-11-21-16)24-9-13-8-14(10-24)25(13)19(26)23-12-5-4-6-15(7-12)27-2/h4-7,11,13-14H,3,8-10H2,1-2H3,(H,23,26).
What are the key properties of 3-(6-ethyl-5-fluoropyrimidin-4-yl)-N-(3-methoxyphenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide?
3-(6-ethyl-5-fluoropyrimidin-4-yl)-N-(3-methoxyphenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 371.42 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethyl-5-fluoropyrimidin-4-yl)-N-(3-methoxyphenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 172906147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).