N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide

C27H40N8O6 — CID 170143095

IUPACN-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide
SMILESO=CCCOCCOCCOCCOCCNC(=O)c1cnc(N2CCN(c3ncc4c(n3)CCNC4)CC2)nc1
InChIInChI=1S/C27H40N8O6/c36-9-1-10-38-12-14-40-16-17-41-15-13-39-11-4-29-25(37)23-20-30-26(31-21-23)34-5-7-35(8-6-34)27-32-19-22-18-28-3-2-24(22)33-27/h9,19-21,28H,1-8,10-18H2,(H,29,37)
InChIKeyAFPGJSNCNVJSQC-UHFFFAOYSA-N
MW572.67 g/mol
LogP-0.38
Rot. Bonds18

About N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide

N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 170143095) has the molecular formula C27H40N8O6 and a molecular weight of 572.67 g/mol. Its IUPAC name is N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide
PubChem CID170143095
Molecular FormulaC27H40N8O6
Molecular Weight572.67 g/mol
Exact Mass572.31
IUPAC NameN-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide
SMILESO=CCCOCCOCCOCCOCCNC(=O)c1cnc(N2CCN(c3ncc4c(n3)CCNC4)CC2)nc1
InChIInChI=1S/C27H40N8O6/c36-9-1-10-38-12-14-40-16-17-41-15-13-39-11-4-29-25(37)23-20-30-26(31-21-23)34-5-7-35(8-6-34)27-32-19-22-18-28-3-2-24(22)33-27/h9,19-21,28H,1-8,10-18H2,(H,29,37)
InChIKeyAFPGJSNCNVJSQC-UHFFFAOYSA-N
XLogP-0.38
TPSA153.16 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide (CID 170143095) is N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide is O=CCCOCCOCCOCCOCCNC(=O)c1cnc(N2CCN(c3ncc4c(n3)CCNC4)CC2)nc1.
What is the InChIKey of N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is AFPGJSNCNVJSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N8O6/c36-9-1-10-38-12-14-40-16-17-41-15-13-39-11-4-29-25(37)23-20-30-26(31-21-23)34-5-7-35(8-6-34)27-32-19-22-18-28-3-2-24(22)33-27/h9,19-21,28H,1-8,10-18H2,(H,29,37).
What are the key properties of N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide?
N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 572.67 g/mol, XLogP of -0.38, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 170143095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).