ethyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate

C28H34FN5O5 — CID 86666675

IUPACethyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate
SMILESCCOC(=O)NC1CCC(NC(=O)c2c(C)[nH]c3c(-c4cc(F)c(OC)cc4OCC4CC4)ncnc23)CC1
InChIInChI=1S/C28H34FN5O5/c1-4-38-28(36)34-18-9-7-17(8-10-18)33-27(35)23-15(2)32-26-24(30-14-31-25(23)26)19-11-20(29)22(37-3)12-21(19)39-13-16-5-6-16/h11-12,14,16-18,32H,4-10,13H2,1-3H3,(H,33,35)(H,34,36)
InChIKeyMMYAKXGNMVRPIO-UHFFFAOYSA-N
MW539.61 g/mol
LogP4.66
Rot. Bonds9

About ethyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate

ethyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate (PubChem CID 86666675) has the molecular formula C28H34FN5O5 and a molecular weight of 539.61 g/mol. Its IUPAC name is ethyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate
PubChem CID86666675
Molecular FormulaC28H34FN5O5
Molecular Weight539.61 g/mol
Exact Mass539.25
IUPAC Nameethyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate
SMILESCCOC(=O)NC1CCC(NC(=O)c2c(C)[nH]c3c(-c4cc(F)c(OC)cc4OCC4CC4)ncnc23)CC1
InChIInChI=1S/C28H34FN5O5/c1-4-38-28(36)34-18-9-7-17(8-10-18)33-27(35)23-15(2)32-26-24(30-14-31-25(23)26)19-11-20(29)22(37-3)12-21(19)39-13-16-5-6-16/h11-12,14,16-18,32H,4-10,13H2,1-3H3,(H,33,35)(H,34,36)
InChIKeyMMYAKXGNMVRPIO-UHFFFAOYSA-N
XLogP4.66
TPSA127.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate?
The IUPAC name of ethyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate (CID 86666675) is ethyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for ethyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate?
The canonical SMILES for ethyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate is CCOC(=O)NC1CCC(NC(=O)c2c(C)[nH]c3c(-c4cc(F)c(OC)cc4OCC4CC4)ncnc23)CC1.
What is the InChIKey of ethyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate?
The InChIKey is MMYAKXGNMVRPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O5/c1-4-38-28(36)34-18-9-7-17(8-10-18)33-27(35)23-15(2)32-26-24(30-14-31-25(23)26)19-11-20(29)22(37-3)12-21(19)39-13-16-5-6-16/h11-12,14,16-18,32H,4-10,13H2,1-3H3,(H,33,35)(H,34,36).
What are the key properties of ethyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate?
ethyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate has a molecular weight of 539.61 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 86666675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).