N-(2-ethoxyethyl)-2-[(4-ethylbenzoyl)amino]-7-(2-methylbutan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

C25H33N5O3 — CID 69227076

IUPACN-(2-ethoxyethyl)-2-[(4-ethylbenzoyl)amino]-7-(2-methylbutan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCCOCCNC(=O)c1cn(C(C)(C)CC)c2nc(NC(=O)c3ccc(CC)cc3)ncc12
InChIInChI=1S/C25H33N5O3/c1-6-17-9-11-18(12-10-17)22(31)29-24-27-15-19-20(23(32)26-13-14-33-8-3)16-30(21(19)28-24)25(4,5)7-2/h9-12,15-16H,6-8,13-14H2,1-5H3,(H,26,32)(H,27,28,29,31)
InChIKeyDQPKIDUEZHKHSU-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.16
Rot. Bonds10

About N-(2-ethoxyethyl)-2-[(4-ethylbenzoyl)amino]-7-(2-methylbutan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

N-(2-ethoxyethyl)-2-[(4-ethylbenzoyl)amino]-7-(2-methylbutan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 69227076) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-2-[(4-ethylbenzoyl)amino]-7-(2-methylbutan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-2-[(4-ethylbenzoyl)amino]-7-(2-methylbutan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID69227076
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC NameN-(2-ethoxyethyl)-2-[(4-ethylbenzoyl)amino]-7-(2-methylbutan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCCOCCNC(=O)c1cn(C(C)(C)CC)c2nc(NC(=O)c3ccc(CC)cc3)ncc12
InChIInChI=1S/C25H33N5O3/c1-6-17-9-11-18(12-10-17)22(31)29-24-27-15-19-20(23(32)26-13-14-33-8-3)16-30(21(19)28-24)25(4,5)7-2/h9-12,15-16H,6-8,13-14H2,1-5H3,(H,26,32)(H,27,28,29,31)
InChIKeyDQPKIDUEZHKHSU-UHFFFAOYSA-N
XLogP4.16
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-tert-butyl-N-(2-ethoxyethyl)-2-[(4-methylbenzoyl)amino]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 68801106
2-[(4-ethylbenzoyl)amino]-N-(2-phenoxyethyl)benzamide
CID 5298546
5-acetamido-N-(2-ethoxyethyl)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 11220436
N-(2-ethoxyethyl)-6-(propylamino)pyridine-3-carboxamide
CID 62187218
1-amino-N-(2-ethoxyethyl)isoquinoline-4-carboxamide
CID 106769712
N-(3-ethoxypropyl)-5-[(4-ethylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 3291960
4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide
CID 165049448
2-amino-N-(2-ethoxyethyl)-4-methoxybenzamide
CID 115412594
2-amino-N-(2-ethoxyethyl)-5-methylbenzamide
CID 62074208
4-amino-N-(2-ethoxyethyl)-1-methylpyrazole-3-carboxamide
CID 65354874
(2-amino-4-pyridinyl)-[7-(2-methylbutan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 118282791
4-amino-N-(3-ethoxypropyl)-2-phenylpyrimidine-5-carboxamide
CID 83567067

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-2-[(4-ethylbenzoyl)amino]-7-(2-methylbutan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-ethoxyethyl)-2-[(4-ethylbenzoyl)amino]-7-(2-methylbutan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 69227076) is N-(2-ethoxyethyl)-2-[(4-ethylbenzoyl)amino]-7-(2-methylbutan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-ethoxyethyl)-2-[(4-ethylbenzoyl)amino]-7-(2-methylbutan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-ethoxyethyl)-2-[(4-ethylbenzoyl)amino]-7-(2-methylbutan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is CCOCCNC(=O)c1cn(C(C)(C)CC)c2nc(NC(=O)c3ccc(CC)cc3)ncc12.
What is the InChIKey of N-(2-ethoxyethyl)-2-[(4-ethylbenzoyl)amino]-7-(2-methylbutan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is DQPKIDUEZHKHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-6-17-9-11-18(12-10-17)22(31)29-24-27-15-19-20(23(32)26-13-14-33-8-3)16-30(21(19)28-24)25(4,5)7-2/h9-12,15-16H,6-8,13-14H2,1-5H3,(H,26,32)(H,27,28,29,31).
What are the key properties of N-(2-ethoxyethyl)-2-[(4-ethylbenzoyl)amino]-7-(2-methylbutan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
N-(2-ethoxyethyl)-2-[(4-ethylbenzoyl)amino]-7-(2-methylbutan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-2-[(4-ethylbenzoyl)amino]-7-(2-methylbutan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 69227076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).