methyl (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylate

C18H26FN5O3 — CID 172592406

IUPACmethyl (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(c2nc(NC3CCN(C(C)=O)CC3)ncc2F)C1
InChIInChI=1S/C18H26FN5O3/c1-12(25)23-8-5-14(6-9-23)21-18-20-10-15(19)16(22-18)24-7-3-4-13(11-24)17(26)27-2/h10,13-14H,3-9,11H2,1-2H3,(H,20,21,22)/t13-/m0/s1
InChIKeyIDLBERIMRLIDKQ-ZDUSSCGKSA-N
MW379.44 g/mol
LogP1.43
Rot. Bonds4

About methyl (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylate

methyl (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 172592406) has the molecular formula C18H26FN5O3 and a molecular weight of 379.44 g/mol. Its IUPAC name is methyl (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylate
PubChem CID172592406
Molecular FormulaC18H26FN5O3
Molecular Weight379.44 g/mol
Exact Mass379.20
IUPAC Namemethyl (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(c2nc(NC3CCN(C(C)=O)CC3)ncc2F)C1
InChIInChI=1S/C18H26FN5O3/c1-12(25)23-8-5-14(6-9-23)21-18-20-10-15(19)16(22-18)24-7-3-4-13(11-24)17(26)27-2/h10,13-14H,3-9,11H2,1-2H3,(H,20,21,22)/t13-/m0/s1
InChIKeyIDLBERIMRLIDKQ-ZDUSSCGKSA-N
XLogP1.43
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylate (CID 172592406) is methyl (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(c2nc(NC3CCN(C(C)=O)CC3)ncc2F)C1.
What is the InChIKey of methyl (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylate?
The InChIKey is IDLBERIMRLIDKQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26FN5O3/c1-12(25)23-8-5-14(6-9-23)21-18-20-10-15(19)16(22-18)24-7-3-4-13(11-24)17(26)27-2/h10,13-14H,3-9,11H2,1-2H3,(H,20,21,22)/t13-/m0/s1.
What are the key properties of methyl (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylate?
methyl (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 172592406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).