sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-propan-2-yloxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate

C43H45F2N7O5S — CID 89218212

IUPACsulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-propan-2-yloxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate
SMILESCCOC1=CC(C2CCN(CCC(=O)OS)CC2)CC=C1Nc1nccc(-c2c(-c3ccc(OC(C)C)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C43H45F2N7O5S/c1-4-55-36-25-28(27-16-21-51(22-17-27)23-18-38(53)57-58)11-13-33(36)47-43-46-19-15-34(48-43)41-39(49-37-10-5-6-20-52(37)41)29-12-14-35(56-26(2)3)30(24-29)42(54)50-40-31(44)8-7-9-32(40)45/h5-10,12-15,19-20,24-28,58H,4,11,16-18,21-23H2,1-3H3,(H,50,54)(H,46,47,48)
InChIKeyAKPRIKNKOYIUGA-UHFFFAOYSA-N
MW809.94 g/mol
LogP8.50
Rot. Bonds14

About sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-propan-2-yloxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate

sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-propan-2-yloxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate (PubChem CID 89218212) has the molecular formula C43H45F2N7O5S and a molecular weight of 809.94 g/mol. Its IUPAC name is sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-propan-2-yloxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Namesulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-propan-2-yloxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate
PubChem CID89218212
Molecular FormulaC43H45F2N7O5S
Molecular Weight809.94 g/mol
Exact Mass809.32
IUPAC Namesulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-propan-2-yloxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate
SMILESCCOC1=CC(C2CCN(CCC(=O)OS)CC2)CC=C1Nc1nccc(-c2c(-c3ccc(OC(C)C)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C43H45F2N7O5S/c1-4-55-36-25-28(27-16-21-51(22-17-27)23-18-38(53)57-58)11-13-33(36)47-43-46-19-15-34(48-43)41-39(49-37-10-5-6-20-52(37)41)29-12-14-35(56-26(2)3)30(24-29)42(54)50-40-31(44)8-7-9-32(40)45/h5-10,12-15,19-20,24-28,58H,4,11,16-18,21-23H2,1-3H3,(H,50,54)(H,46,47,48)
InChIKeyAKPRIKNKOYIUGA-UHFFFAOYSA-N
XLogP8.50
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.94
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-propan-2-yloxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-propan-2-yloxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate?
The IUPAC name of sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-propan-2-yloxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate (CID 89218212) is sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-propan-2-yloxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate.
What is the SMILES notation for sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-propan-2-yloxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate?
The canonical SMILES for sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-propan-2-yloxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate is CCOC1=CC(C2CCN(CCC(=O)OS)CC2)CC=C1Nc1nccc(-c2c(-c3ccc(OC(C)C)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-propan-2-yloxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate?
The InChIKey is AKPRIKNKOYIUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45F2N7O5S/c1-4-55-36-25-28(27-16-21-51(22-17-27)23-18-38(53)57-58)11-13-33(36)47-43-46-19-15-34(48-43)41-39(49-37-10-5-6-20-52(37)41)29-12-14-35(56-26(2)3)30(24-29)42(54)50-40-31(44)8-7-9-32(40)45/h5-10,12-15,19-20,24-28,58H,4,11,16-18,21-23H2,1-3H3,(H,50,54)(H,46,47,48).
What are the key properties of sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-propan-2-yloxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate?
sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-propan-2-yloxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate has a molecular weight of 809.94 g/mol, XLogP of 8.50, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-propan-2-yloxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate is sourced from PubChem (CID 89218212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).