4-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-ethylbenzamide

C23H27FN6O2 — CID 129166526

IUPAC4-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(Nc2ncc(F)c(N3C[C@H]4CC[C@@H](C3)N4C(=O)C3CC3)n2)cc1
InChIInChI=1S/C23H27FN6O2/c1-2-25-21(31)14-5-7-16(8-6-14)27-23-26-11-19(24)20(28-23)29-12-17-9-10-18(13-29)30(17)22(32)15-3-4-15/h5-8,11,15,17-18H,2-4,9-10,12-13H2,1H3,(H,25,31)(H,26,27,28)/t17-,18+
InChIKeyQZUWXMXRQHXTOB-HDICACEKSA-N
MW438.51 g/mol
LogP2.70
Rot. Bonds6

About 4-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-ethylbenzamide

4-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-ethylbenzamide (PubChem CID 129166526) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 4-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-ethylbenzamide
PubChem CID129166526
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name4-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(Nc2ncc(F)c(N3C[C@H]4CC[C@@H](C3)N4C(=O)C3CC3)n2)cc1
InChIInChI=1S/C23H27FN6O2/c1-2-25-21(31)14-5-7-16(8-6-14)27-23-26-11-19(24)20(28-23)29-12-17-9-10-18(13-29)30(17)22(32)15-3-4-15/h5-8,11,15,17-18H,2-4,9-10,12-13H2,1H3,(H,25,31)(H,26,27,28)/t17-,18+
InChIKeyQZUWXMXRQHXTOB-HDICACEKSA-N
XLogP2.70
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-ethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-ethylbenzamide?
The IUPAC name of 4-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-ethylbenzamide (CID 129166526) is 4-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-ethylbenzamide.
What is the SMILES notation for 4-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-ethylbenzamide?
The canonical SMILES for 4-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-ethylbenzamide is CCNC(=O)c1ccc(Nc2ncc(F)c(N3C[C@H]4CC[C@@H](C3)N4C(=O)C3CC3)n2)cc1.
What is the InChIKey of 4-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-ethylbenzamide?
The InChIKey is QZUWXMXRQHXTOB-HDICACEKSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-2-25-21(31)14-5-7-16(8-6-14)27-23-26-11-19(24)20(28-23)29-12-17-9-10-18(13-29)30(17)22(32)15-3-4-15/h5-8,11,15,17-18H,2-4,9-10,12-13H2,1H3,(H,25,31)(H,26,27,28)/t17-,18+.
What are the key properties of 4-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-ethylbenzamide?
4-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-ethylbenzamide has a molecular weight of 438.51 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-ethylbenzamide is sourced from PubChem (CID 129166526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).