N-ethoxy-3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxycyclohex-2-ene-1-carboxamide

C28H42N6O3 — CID 123476739

IUPACN-ethoxy-3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxycyclohex-2-ene-1-carboxamide
SMILESCCONC(=O)C1C=C(CCc2cnc(NC3C=CC(N4CCN(CC)CC4)=CC3)nc2)CC(OC)C1
InChIInChI=1S/C28H42N6O3/c1-4-33-12-14-34(15-13-33)25-10-8-24(9-11-25)31-28-29-19-22(20-30-28)7-6-21-16-23(18-26(17-21)36-3)27(35)32-37-5-2/h8,10-11,16,19-20,23-24,26H,4-7,9,12-15,17-18H2,1-3H3,(H,32,35)(H,29,30,31)
InChIKeyTZRWVQQJMFEJKP-UHFFFAOYSA-N
MW510.68 g/mol
LogP3.09
Rot. Bonds11

About N-ethoxy-3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxycyclohex-2-ene-1-carboxamide

N-ethoxy-3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxycyclohex-2-ene-1-carboxamide (PubChem CID 123476739) has the molecular formula C28H42N6O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is N-ethoxy-3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxycyclohex-2-ene-1-carboxamide.

Molecular Properties

Compound NameN-ethoxy-3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxycyclohex-2-ene-1-carboxamide
PubChem CID123476739
Molecular FormulaC28H42N6O3
Molecular Weight510.68 g/mol
Exact Mass510.33
IUPAC NameN-ethoxy-3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxycyclohex-2-ene-1-carboxamide
SMILESCCONC(=O)C1C=C(CCc2cnc(NC3C=CC(N4CCN(CC)CC4)=CC3)nc2)CC(OC)C1
InChIInChI=1S/C28H42N6O3/c1-4-33-12-14-34(15-13-33)25-10-8-24(9-11-25)31-28-29-19-22(20-30-28)7-6-21-16-23(18-26(17-21)36-3)27(35)32-37-5-2/h8,10-11,16,19-20,23-24,26H,4-7,9,12-15,17-18H2,1-3H3,(H,32,35)(H,29,30,31)
InChIKeyTZRWVQQJMFEJKP-UHFFFAOYSA-N
XLogP3.09
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethoxy-3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxycyclohex-2-ene-1-carboxamide?
The IUPAC name of N-ethoxy-3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxycyclohex-2-ene-1-carboxamide (CID 123476739) is N-ethoxy-3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxycyclohex-2-ene-1-carboxamide.
What is the SMILES notation for N-ethoxy-3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxycyclohex-2-ene-1-carboxamide?
The canonical SMILES for N-ethoxy-3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxycyclohex-2-ene-1-carboxamide is CCONC(=O)C1C=C(CCc2cnc(NC3C=CC(N4CCN(CC)CC4)=CC3)nc2)CC(OC)C1.
What is the InChIKey of N-ethoxy-3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxycyclohex-2-ene-1-carboxamide?
The InChIKey is TZRWVQQJMFEJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O3/c1-4-33-12-14-34(15-13-33)25-10-8-24(9-11-25)31-28-29-19-22(20-30-28)7-6-21-16-23(18-26(17-21)36-3)27(35)32-37-5-2/h8,10-11,16,19-20,23-24,26H,4-7,9,12-15,17-18H2,1-3H3,(H,32,35)(H,29,30,31).
What are the key properties of N-ethoxy-3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxycyclohex-2-ene-1-carboxamide?
N-ethoxy-3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxycyclohex-2-ene-1-carboxamide has a molecular weight of 510.68 g/mol, XLogP of 3.09, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxycyclohex-2-ene-1-carboxamide is sourced from PubChem (CID 123476739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).