tert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate

C32H45N7O5 — CID 68970010

IUPACtert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate
SMILESCCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C32H45N7O5/c1-7-24-29(41)37(5)25-19-33-30(36-27(25)39(24)22-10-8-9-11-22)35-23-13-12-20(18-26(23)43-6)28(40)34-21-14-16-38(17-15-21)31(42)44-32(2,3)4/h12-13,18-19,21-22,24H,7-11,14-17H2,1-6H3,(H,34,40)(H,33,35,36)
InChIKeyCLTRUOLIKAEGIT-UHFFFAOYSA-N
MW607.76 g/mol
LogP4.86
Rot. Bonds7

About tert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate (PubChem CID 68970010) has the molecular formula C32H45N7O5 and a molecular weight of 607.76 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate
PubChem CID68970010
Molecular FormulaC32H45N7O5
Molecular Weight607.76 g/mol
Exact Mass607.35
IUPAC Nametert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate
SMILESCCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C32H45N7O5/c1-7-24-29(41)37(5)25-19-33-30(36-27(25)39(24)22-10-8-9-11-22)35-23-13-12-20(18-26(23)43-6)28(40)34-21-14-16-38(17-15-21)31(42)44-32(2,3)4/h12-13,18-19,21-22,24H,7-11,14-17H2,1-6H3,(H,34,40)(H,33,35,36)
InChIKeyCLTRUOLIKAEGIT-UHFFFAOYSA-N
XLogP4.86
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.76
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]ethoxy]pentoxy]piperidine-1-carboxylate
CID 171081747
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
tert-butyl 4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3,3-dimethylbutoxy]piperidine-1-carboxylate
CID 171081787
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
(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
tert-butyl 4-[[5-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1,3,4-oxadiazol-2-yl]methylamino]piperidine-1-carboxylate
CID 171652191
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 122187524
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidin-1-yl]cyclohexyl]-3-methoxybenzamide
CID 171652245
cyclopentyl (2S)-2-[[2-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]acetyl]amino]-4-methylpentanoate
CID 59139956
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
(2S)-2-cyclohexyl-2-[2-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]ethylcarbamoylamino]acetic acid
CID 59139946

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate is CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)nc2N1C1CCCC1.
What is the InChIKey of tert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate?
The InChIKey is CLTRUOLIKAEGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7O5/c1-7-24-29(41)37(5)25-19-33-30(36-27(25)39(24)22-10-8-9-11-22)35-23-13-12-20(18-26(23)43-6)28(40)34-21-14-16-38(17-15-21)31(42)44-32(2,3)4/h12-13,18-19,21-22,24H,7-11,14-17H2,1-6H3,(H,34,40)(H,33,35,36).
What are the key properties of tert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate has a molecular weight of 607.76 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 68970010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).