4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]-2-methoxypyrimidine

C27H32FN5O2 — CID 90116041

IUPAC4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]-2-methoxypyrimidine
SMILESCCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(-c4ccnc(OC)n4)cc3F)CC2)nc1
InChIInChI=1S/C27H32FN5O2/c1-3-18-14-30-26(31-15-18)33-10-7-19(8-11-33)23-12-22(23)17-35-16-21-5-4-20(13-24(21)28)25-6-9-29-27(32-25)34-2/h4-6,9,13-15,19,22-23H,3,7-8,10-12,16-17H2,1-2H3/t22-,23+/m0/s1
InChIKeyYRFBYKXRQAPPGV-XZOQPEGZSA-N
MW477.58 g/mol
LogP4.71
Rot. Bonds9

About 4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]-2-methoxypyrimidine

4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]-2-methoxypyrimidine (PubChem CID 90116041) has the molecular formula C27H32FN5O2 and a molecular weight of 477.58 g/mol. Its IUPAC name is 4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]-2-methoxypyrimidine.

Molecular Properties

Compound Name4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]-2-methoxypyrimidine
PubChem CID90116041
Molecular FormulaC27H32FN5O2
Molecular Weight477.58 g/mol
Exact Mass477.25
IUPAC Name4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]-2-methoxypyrimidine
SMILESCCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(-c4ccnc(OC)n4)cc3F)CC2)nc1
InChIInChI=1S/C27H32FN5O2/c1-3-18-14-30-26(31-15-18)33-10-7-19(8-11-33)23-12-22(23)17-35-16-21-5-4-20(13-24(21)28)25-6-9-29-27(32-25)34-2/h4-6,9,13-15,19,22-23H,3,7-8,10-12,16-17H2,1-2H3/t22-,23+/m0/s1
InChIKeyYRFBYKXRQAPPGV-XZOQPEGZSA-N
XLogP4.71
TPSA73.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]-2-methoxypyrimidine?
The IUPAC name of 4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]-2-methoxypyrimidine (CID 90116041) is 4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]-2-methoxypyrimidine.
What is the SMILES notation for 4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]-2-methoxypyrimidine?
The canonical SMILES for 4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]-2-methoxypyrimidine is CCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(-c4ccnc(OC)n4)cc3F)CC2)nc1.
What is the InChIKey of 4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]-2-methoxypyrimidine?
The InChIKey is YRFBYKXRQAPPGV-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H32FN5O2/c1-3-18-14-30-26(31-15-18)33-10-7-19(8-11-33)23-12-22(23)17-35-16-21-5-4-20(13-24(21)28)25-6-9-29-27(32-25)34-2/h4-6,9,13-15,19,22-23H,3,7-8,10-12,16-17H2,1-2H3/t22-,23+/m0/s1.
What are the key properties of 4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]-2-methoxypyrimidine?
4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]-2-methoxypyrimidine has a molecular weight of 477.58 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]-2-methoxypyrimidine is sourced from PubChem (CID 90116041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).