4-[2-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-4-yl]-1,4-oxazepane

C18H25N5O — CID 46882190

IUPAC4-[2-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-4-yl]-1,4-oxazepane
SMILESC[C@H]1CCCCN1c1nc(N2CCCOCC2)c2cccnc2n1
InChIInChI=1S/C18H25N5O/c1-14-6-2-3-10-23(14)18-20-16-15(7-4-8-19-16)17(21-18)22-9-5-12-24-13-11-22/h4,7-8,14H,2-3,5-6,9-13H2,1H3/t14-/m0/s1
InChIKeyQJWAJGDJASCIRF-AWEZNQCLSA-N
MW327.43 g/mol
LogP2.63
Rot. Bonds2

About 4-[2-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-4-yl]-1,4-oxazepane

4-[2-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-4-yl]-1,4-oxazepane (PubChem CID 46882190) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-[2-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-4-yl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[2-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-4-yl]-1,4-oxazepane
PubChem CID46882190
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name4-[2-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-4-yl]-1,4-oxazepane
SMILESC[C@H]1CCCCN1c1nc(N2CCCOCC2)c2cccnc2n1
InChIInChI=1S/C18H25N5O/c1-14-6-2-3-10-23(14)18-20-16-15(7-4-8-19-16)17(21-18)22-9-5-12-24-13-11-22/h4,7-8,14H,2-3,5-6,9-13H2,1H3/t14-/m0/s1
InChIKeyQJWAJGDJASCIRF-AWEZNQCLSA-N
XLogP2.63
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-4-yl]-1,4-oxazepane?
The IUPAC name of 4-[2-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-4-yl]-1,4-oxazepane (CID 46882190) is 4-[2-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-4-yl]-1,4-oxazepane.
What is the SMILES notation for 4-[2-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-4-yl]-1,4-oxazepane?
The canonical SMILES for 4-[2-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-4-yl]-1,4-oxazepane is C[C@H]1CCCCN1c1nc(N2CCCOCC2)c2cccnc2n1.
What is the InChIKey of 4-[2-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-4-yl]-1,4-oxazepane?
The InChIKey is QJWAJGDJASCIRF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N5O/c1-14-6-2-3-10-23(14)18-20-16-15(7-4-8-19-16)17(21-18)22-9-5-12-24-13-11-22/h4,7-8,14H,2-3,5-6,9-13H2,1H3/t14-/m0/s1.
What are the key properties of 4-[2-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-4-yl]-1,4-oxazepane?
4-[2-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-4-yl]-1,4-oxazepane has a molecular weight of 327.43 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-4-yl]-1,4-oxazepane is sourced from PubChem (CID 46882190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).