4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide

C20H24FN7O2 — CID 89446812

IUPAC4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide
SMILESN#Cc1c(N)ncnc1N1CCC(N)(C(=O)N[C@@H](CCO)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H24FN7O2/c21-14-3-1-13(2-4-14)16(5-10-29)27-19(30)20(24)6-8-28(9-7-20)18-15(11-22)17(23)25-12-26-18/h1-4,12,16,29H,5-10,24H2,(H,27,30)(H2,23,25,26)/t16-/m0/s1
InChIKeyDSYDIHUIGRVSDR-INIZCTEOSA-N
MW413.46 g/mol
LogP0.61
Rot. Bonds6

About 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide

4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide (PubChem CID 89446812) has the molecular formula C20H24FN7O2 and a molecular weight of 413.46 g/mol. Its IUPAC name is 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide
PubChem CID89446812
Molecular FormulaC20H24FN7O2
Molecular Weight413.46 g/mol
Exact Mass413.20
IUPAC Name4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide
SMILESN#Cc1c(N)ncnc1N1CCC(N)(C(=O)N[C@@H](CCO)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H24FN7O2/c21-14-3-1-13(2-4-14)16(5-10-29)27-19(30)20(24)6-8-28(9-7-20)18-15(11-22)17(23)25-12-26-18/h1-4,12,16,29H,5-10,24H2,(H,27,30)(H2,23,25,26)/t16-/m0/s1
InChIKeyDSYDIHUIGRVSDR-INIZCTEOSA-N
XLogP0.61
TPSA154.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide?
The IUPAC name of 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide (CID 89446812) is 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide?
The canonical SMILES for 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide is N#Cc1c(N)ncnc1N1CCC(N)(C(=O)N[C@@H](CCO)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide?
The InChIKey is DSYDIHUIGRVSDR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24FN7O2/c21-14-3-1-13(2-4-14)16(5-10-29)27-19(30)20(24)6-8-28(9-7-20)18-15(11-22)17(23)25-12-26-18/h1-4,12,16,29H,5-10,24H2,(H,27,30)(H2,23,25,26)/t16-/m0/s1.
What are the key properties of 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide?
4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide has a molecular weight of 413.46 g/mol, XLogP of 0.61, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide is sourced from PubChem (CID 89446812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).