benzyl 2-[3-[4-(1-cyanocyclopropyl)-2-methoxyphenyl]imidazo[1,5-a]pyrimidin-6-yl]-2-fluoropropanoate

C27H23FN4O3 — CID 170266046

IUPACbenzyl 2-[3-[4-(1-cyanocyclopropyl)-2-methoxyphenyl]imidazo[1,5-a]pyrimidin-6-yl]-2-fluoropropanoate
SMILESCOc1cc(C2(C#N)CC2)ccc1-c1cnc2cnc(C(C)(F)C(=O)OCc3ccccc3)n2c1
InChIInChI=1S/C27H23FN4O3/c1-26(28,25(33)35-16-18-6-4-3-5-7-18)24-31-14-23-30-13-19(15-32(23)24)21-9-8-20(12-22(21)34-2)27(17-29)10-11-27/h3-9,12-15H,10-11,16H2,1-2H3
InChIKeyVUTLCBAAWUCVBV-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.89
Rot. Bonds7

About benzyl 2-[3-[4-(1-cyanocyclopropyl)-2-methoxyphenyl]imidazo[1,5-a]pyrimidin-6-yl]-2-fluoropropanoate

benzyl 2-[3-[4-(1-cyanocyclopropyl)-2-methoxyphenyl]imidazo[1,5-a]pyrimidin-6-yl]-2-fluoropropanoate (PubChem CID 170266046) has the molecular formula C27H23FN4O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is benzyl 2-[3-[4-(1-cyanocyclopropyl)-2-methoxyphenyl]imidazo[1,5-a]pyrimidin-6-yl]-2-fluoropropanoate.

Molecular Properties

Compound Namebenzyl 2-[3-[4-(1-cyanocyclopropyl)-2-methoxyphenyl]imidazo[1,5-a]pyrimidin-6-yl]-2-fluoropropanoate
PubChem CID170266046
Molecular FormulaC27H23FN4O3
Molecular Weight470.50 g/mol
Exact Mass470.18
IUPAC Namebenzyl 2-[3-[4-(1-cyanocyclopropyl)-2-methoxyphenyl]imidazo[1,5-a]pyrimidin-6-yl]-2-fluoropropanoate
SMILESCOc1cc(C2(C#N)CC2)ccc1-c1cnc2cnc(C(C)(F)C(=O)OCc3ccccc3)n2c1
InChIInChI=1S/C27H23FN4O3/c1-26(28,25(33)35-16-18-6-4-3-5-7-18)24-31-14-23-30-13-19(15-32(23)24)21-9-8-20(12-22(21)34-2)27(17-29)10-11-27/h3-9,12-15H,10-11,16H2,1-2H3
InChIKeyVUTLCBAAWUCVBV-UHFFFAOYSA-N
XLogP4.89
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-[4-(1-cyanocyclopropyl)-2-methoxyphenyl]imidazo[1,5-a]pyrimidin-6-yl]-2-fluoropropanoate?
The IUPAC name of benzyl 2-[3-[4-(1-cyanocyclopropyl)-2-methoxyphenyl]imidazo[1,5-a]pyrimidin-6-yl]-2-fluoropropanoate (CID 170266046) is benzyl 2-[3-[4-(1-cyanocyclopropyl)-2-methoxyphenyl]imidazo[1,5-a]pyrimidin-6-yl]-2-fluoropropanoate.
What is the SMILES notation for benzyl 2-[3-[4-(1-cyanocyclopropyl)-2-methoxyphenyl]imidazo[1,5-a]pyrimidin-6-yl]-2-fluoropropanoate?
The canonical SMILES for benzyl 2-[3-[4-(1-cyanocyclopropyl)-2-methoxyphenyl]imidazo[1,5-a]pyrimidin-6-yl]-2-fluoropropanoate is COc1cc(C2(C#N)CC2)ccc1-c1cnc2cnc(C(C)(F)C(=O)OCc3ccccc3)n2c1.
What is the InChIKey of benzyl 2-[3-[4-(1-cyanocyclopropyl)-2-methoxyphenyl]imidazo[1,5-a]pyrimidin-6-yl]-2-fluoropropanoate?
The InChIKey is VUTLCBAAWUCVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O3/c1-26(28,25(33)35-16-18-6-4-3-5-7-18)24-31-14-23-30-13-19(15-32(23)24)21-9-8-20(12-22(21)34-2)27(17-29)10-11-27/h3-9,12-15H,10-11,16H2,1-2H3.
What are the key properties of benzyl 2-[3-[4-(1-cyanocyclopropyl)-2-methoxyphenyl]imidazo[1,5-a]pyrimidin-6-yl]-2-fluoropropanoate?
benzyl 2-[3-[4-(1-cyanocyclopropyl)-2-methoxyphenyl]imidazo[1,5-a]pyrimidin-6-yl]-2-fluoropropanoate has a molecular weight of 470.50 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-[4-(1-cyanocyclopropyl)-2-methoxyphenyl]imidazo[1,5-a]pyrimidin-6-yl]-2-fluoropropanoate is sourced from PubChem (CID 170266046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).