4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(1-iodoethyl)-3-methoxybenzamide

C27H35IN8O2 — CID 171639302

IUPAC4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(1-iodoethyl)-3-methoxybenzamide
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC(C)I)cc3OC)nc2N1CC1CCCCC1
InChIInChI=1S/C27H35IN8O2/c1-5-21-25-34-33-17(3)36(25)22-14-29-27(32-24(22)35(21)15-18-9-7-6-8-10-18)31-20-12-11-19(13-23(20)38-4)26(37)30-16(2)28/h11-14,16,18,21H,5-10,15H2,1-4H3,(H,30,37)(H,29,31,32)/t16?,21-/m1/s1
InChIKeyHKILSCRBBHWXGV-CAWMZFRYSA-N
MW630.54 g/mol
LogP5.48
Rot. Bonds8

About 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(1-iodoethyl)-3-methoxybenzamide

4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(1-iodoethyl)-3-methoxybenzamide (PubChem CID 171639302) has the molecular formula C27H35IN8O2 and a molecular weight of 630.54 g/mol. Its IUPAC name is 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(1-iodoethyl)-3-methoxybenzamide.

Molecular Properties

Compound Name4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(1-iodoethyl)-3-methoxybenzamide
PubChem CID171639302
Molecular FormulaC27H35IN8O2
Molecular Weight630.54 g/mol
Exact Mass630.19
IUPAC Name4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(1-iodoethyl)-3-methoxybenzamide
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC(C)I)cc3OC)nc2N1CC1CCCCC1
InChIInChI=1S/C27H35IN8O2/c1-5-21-25-34-33-17(3)36(25)22-14-29-27(32-24(22)35(21)15-18-9-7-6-8-10-18)31-20-12-11-19(13-23(20)38-4)26(37)30-16(2)28/h11-14,16,18,21H,5-10,15H2,1-4H3,(H,30,37)(H,29,31,32)/t16?,21-/m1/s1
InChIKeyHKILSCRBBHWXGV-CAWMZFRYSA-N
XLogP5.48
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.54
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-[[(4S)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoic acid
CID 171637316
4-[[(4R)-4-ethyl-5-[(4-fluorophenyl)methyl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 162667383
3-[8-[2-[4-[4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethylamino]-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 171637410
4-[(5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)amino]-3-methoxy-N-methylbenzamide
CID 66672556
4-[[(7R)-8-cyclopentyl-5,7-diethyl-6,7-dihydropteridin-2-yl]amino]-3-methoxybenzoic acid
CID 58009762
(2S)-6-amino-2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]hexanoic acid
CID 66670431
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide
CID 59139944
lithium;azanide;carbanide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-piperidin-1-id-4-ylbenzamide
CID 155697934
4-[[(7R)-9-cyclopentyl-7-ethyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 42610722
N-[3-(chloromethyl)-2-methylpiperidin-4-yl]-4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide
CID 163993498
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(3-piperidin-4-yloxycyclobutyl)benzamide
CID 171081717
(2R)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoic acid
CID 66670410

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(1-iodoethyl)-3-methoxybenzamide?
The IUPAC name of 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(1-iodoethyl)-3-methoxybenzamide (CID 171639302) is 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(1-iodoethyl)-3-methoxybenzamide.
What is the SMILES notation for 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(1-iodoethyl)-3-methoxybenzamide?
The canonical SMILES for 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(1-iodoethyl)-3-methoxybenzamide is CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC(C)I)cc3OC)nc2N1CC1CCCCC1.
What is the InChIKey of 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(1-iodoethyl)-3-methoxybenzamide?
The InChIKey is HKILSCRBBHWXGV-CAWMZFRYSA-N. The full InChI is InChI=1S/C27H35IN8O2/c1-5-21-25-34-33-17(3)36(25)22-14-29-27(32-24(22)35(21)15-18-9-7-6-8-10-18)31-20-12-11-19(13-23(20)38-4)26(37)30-16(2)28/h11-14,16,18,21H,5-10,15H2,1-4H3,(H,30,37)(H,29,31,32)/t16?,21-/m1/s1.
What are the key properties of 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(1-iodoethyl)-3-methoxybenzamide?
4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(1-iodoethyl)-3-methoxybenzamide has a molecular weight of 630.54 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(1-iodoethyl)-3-methoxybenzamide is sourced from PubChem (CID 171639302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).