4-[[(7R)-8-tert-butyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-iodopiperidin-4-yl)-3-methoxybenzamide

C26H36IN7O3 — CID 145208012

IUPAC4-[[(7R)-8-tert-butyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-iodopiperidin-4-yl)-3-methoxybenzamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(I)CC4)cc3OC)nc2N1C(C)(C)C
InChIInChI=1S/C26H36IN7O3/c1-7-19-24(36)32(5)20-15-28-25(31-22(20)34(19)26(2,3)4)30-18-9-8-16(14-21(18)37-6)23(35)29-17-10-12-33(27)13-11-17/h8-9,14-15,17,19H,7,10-13H2,1-6H3,(H,29,35)(H,28,30,31)/t19-/m1/s1
InChIKeyQUFSOEADAGXHBZ-LJQANCHMSA-N
MW621.52 g/mol
LogP4.13
Rot. Bonds6

About 4-[[(7R)-8-tert-butyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-iodopiperidin-4-yl)-3-methoxybenzamide

4-[[(7R)-8-tert-butyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-iodopiperidin-4-yl)-3-methoxybenzamide (PubChem CID 145208012) has the molecular formula C26H36IN7O3 and a molecular weight of 621.52 g/mol. Its IUPAC name is 4-[[(7R)-8-tert-butyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-iodopiperidin-4-yl)-3-methoxybenzamide.

Molecular Properties

Compound Name4-[[(7R)-8-tert-butyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-iodopiperidin-4-yl)-3-methoxybenzamide
PubChem CID145208012
Molecular FormulaC26H36IN7O3
Molecular Weight621.52 g/mol
Exact Mass621.19
IUPAC Name4-[[(7R)-8-tert-butyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-iodopiperidin-4-yl)-3-methoxybenzamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(I)CC4)cc3OC)nc2N1C(C)(C)C
InChIInChI=1S/C26H36IN7O3/c1-7-19-24(36)32(5)20-15-28-25(31-22(20)34(19)26(2,3)4)30-18-9-8-16(14-21(18)37-6)23(35)29-17-10-12-33(27)13-11-17/h8-9,14-15,17,19H,7,10-13H2,1-6H3,(H,29,35)(H,28,30,31)/t19-/m1/s1
InChIKeyQUFSOEADAGXHBZ-LJQANCHMSA-N
XLogP4.13
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.52
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[(7R)-8-tert-butyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-iodopiperidin-4-yl)-3-methoxybenzamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate
CID 68970010
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
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
(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
(2S)-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]-5,5-dimethylhexanoic acid
CID 66670507
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-[(9-butan-2-yl-5,7,8-trimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 163818079
4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid
CID 59989659
4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 143660516
4-[[(7S)-9-cyclopentyl-5,7-dimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 25015396
4-[(9-cyclopentyl-5,7-dimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 24936043
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-8-tert-butyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-iodopiperidin-4-yl)-3-methoxybenzamide?
The IUPAC name of 4-[[(7R)-8-tert-butyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-iodopiperidin-4-yl)-3-methoxybenzamide (CID 145208012) is 4-[[(7R)-8-tert-butyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-iodopiperidin-4-yl)-3-methoxybenzamide.
What is the SMILES notation for 4-[[(7R)-8-tert-butyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-iodopiperidin-4-yl)-3-methoxybenzamide?
The canonical SMILES for 4-[[(7R)-8-tert-butyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-iodopiperidin-4-yl)-3-methoxybenzamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(I)CC4)cc3OC)nc2N1C(C)(C)C.
What is the InChIKey of 4-[[(7R)-8-tert-butyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-iodopiperidin-4-yl)-3-methoxybenzamide?
The InChIKey is QUFSOEADAGXHBZ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H36IN7O3/c1-7-19-24(36)32(5)20-15-28-25(31-22(20)34(19)26(2,3)4)30-18-9-8-16(14-21(18)37-6)23(35)29-17-10-12-33(27)13-11-17/h8-9,14-15,17,19H,7,10-13H2,1-6H3,(H,29,35)(H,28,30,31)/t19-/m1/s1.
What are the key properties of 4-[[(7R)-8-tert-butyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-iodopiperidin-4-yl)-3-methoxybenzamide?
4-[[(7R)-8-tert-butyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-iodopiperidin-4-yl)-3-methoxybenzamide has a molecular weight of 621.52 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R)-8-tert-butyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-iodopiperidin-4-yl)-3-methoxybenzamide is sourced from PubChem (CID 145208012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).