N-[[4-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

C27H28FN5O3 — CID 167439428

IUPACN-[[4-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-n2cc(C3CCC(O)CC3)c3ncnc(N)c32)cc1
InChIInChI=1S/C27H28FN5O3/c1-36-23-11-6-18(28)12-21(23)27(35)30-13-16-2-7-19(8-3-16)33-14-22(17-4-9-20(34)10-5-17)24-25(33)26(29)32-15-31-24/h2-3,6-8,11-12,14-15,17,20,34H,4-5,9-10,13H2,1H3,(H,30,35)(H2,29,31,32)
InChIKeyNOGBRUAHTPDLIX-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.10
Rot. Bonds6

About N-[[4-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

N-[[4-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 167439428) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is N-[[4-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
PubChem CID167439428
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC NameN-[[4-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-n2cc(C3CCC(O)CC3)c3ncnc(N)c32)cc1
InChIInChI=1S/C27H28FN5O3/c1-36-23-11-6-18(28)12-21(23)27(35)30-13-16-2-7-19(8-3-16)33-14-22(17-4-9-20(34)10-5-17)24-25(33)26(29)32-15-31-24/h2-3,6-8,11-12,14-15,17,20,34H,4-5,9-10,13H2,1H3,(H,30,35)(H2,29,31,32)
InChIKeyNOGBRUAHTPDLIX-UHFFFAOYSA-N
XLogP4.10
TPSA115.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(4-amino-3-cyclopentylpyrazol-1-yl)phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 166519054
N-[[4-[6-amino-9-[4-[methoxy(oxido)amino]cyclohexyl]-8-oxopurin-7-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 163988985
N-[[4-[4-amino-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-5-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 175750648
4-amino-3-cyclopentyl-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-5-carboxylic acid
CID 164784378
N-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 164851109
N-[[4-[4-amino-1-[1-(4-formylphenyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 164851246
N-[[4-(6-amino-9-cyclopentyl-8-oxopurin-7-yl)phenyl]methyl]-2-methoxybenzamide
CID 163925385
4-amino-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-3-(oxolan-3-yl)pyrazole-5-carboxamide
CID 164784429
4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzoic acid
CID 162755933
N-[[4-[8-amino-3-[1-(trifluoromethyl)cyclopropyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 168817889
N-[[4-[4-amino-1-[4-[(3S)-3-(dimethoxymethyl)pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 164851115
4-amino-1-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-3-(4-hydroxycyclohexyl)pyrazole-5-carboxamide;methane
CID 164992271

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The IUPAC name of N-[[4-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 167439428) is N-[[4-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The canonical SMILES for N-[[4-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-n2cc(C3CCC(O)CC3)c3ncnc(N)c32)cc1.
What is the InChIKey of N-[[4-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The InChIKey is NOGBRUAHTPDLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-36-23-11-6-18(28)12-21(23)27(35)30-13-16-2-7-19(8-3-16)33-14-22(17-4-9-20(34)10-5-17)24-25(33)26(29)32-15-31-24/h2-3,6-8,11-12,14-15,17,20,34H,4-5,9-10,13H2,1H3,(H,30,35)(H2,29,31,32).
What are the key properties of N-[[4-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
N-[[4-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 489.55 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 167439428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).