N-(4-acetamidocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C26H30FN5O4 — CID 66867111

IUPACN-(4-acetamidocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cc(OCC2CC2)c(-c2ncnc3c(C(=O)NC4CCC(NC(C)=O)CC4)c[nH]c23)cc1F
InChIInChI=1S/C26H30FN5O4/c1-14(33)31-16-5-7-17(8-6-16)32-26(34)19-11-28-25-23(29-13-30-24(19)25)18-9-20(27)22(35-2)10-21(18)36-12-15-3-4-15/h9-11,13,15-17,28H,3-8,12H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyONWOCQBOSVOEIY-UHFFFAOYSA-N
MW495.56 g/mol
LogP3.74
Rot. Bonds8

About N-(4-acetamidocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

N-(4-acetamidocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 66867111) has the molecular formula C26H30FN5O4 and a molecular weight of 495.56 g/mol. Its IUPAC name is N-(4-acetamidocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(4-acetamidocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID66867111
Molecular FormulaC26H30FN5O4
Molecular Weight495.56 g/mol
Exact Mass495.23
IUPAC NameN-(4-acetamidocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cc(OCC2CC2)c(-c2ncnc3c(C(=O)NC4CCC(NC(C)=O)CC4)c[nH]c23)cc1F
InChIInChI=1S/C26H30FN5O4/c1-14(33)31-16-5-7-17(8-6-16)32-26(34)19-11-28-25-23(29-13-30-24(19)25)18-9-20(27)22(35-2)10-21(18)36-12-15-3-4-15/h9-11,13,15-17,28H,3-8,12H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyONWOCQBOSVOEIY-UHFFFAOYSA-N
XLogP3.74
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-(4-acetamidocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 66867111) is N-(4-acetamidocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(4-acetamidocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(4-acetamidocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COc1cc(OCC2CC2)c(-c2ncnc3c(C(=O)NC4CCC(NC(C)=O)CC4)c[nH]c23)cc1F.
What is the InChIKey of N-(4-acetamidocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is ONWOCQBOSVOEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4/c1-14(33)31-16-5-7-17(8-6-16)32-26(34)19-11-28-25-23(29-13-30-24(19)25)18-9-20(27)22(35-2)10-21(18)36-12-15-3-4-15/h9-11,13,15-17,28H,3-8,12H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of N-(4-acetamidocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
N-(4-acetamidocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 66867111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).