N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[5-[2,2-dimethylpropyl(dimethyl)silyl]-2-methylphenoxy]furan-2-carboxamide

C33H50N6O5Si — CID 11169648

IUPACN-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[5-[2,2-dimethylpropyl(dimethyl)silyl]-2-methylphenoxy]furan-2-carboxamide
SMILESCOc1nc(NCCCN2CCN(C)CC2)nc(OC)c1NC(=O)c1ccc(Oc2cc([Si](C)(C)CC(C)(C)C)ccc2C)o1
InChIInChI=1S/C33H50N6O5Si/c1-23-11-12-24(45(8,9)22-33(2,3)4)21-26(23)44-27-14-13-25(43-27)29(40)35-28-30(41-6)36-32(37-31(28)42-7)34-15-10-16-39-19-17-38(5)18-20-39/h11-14,21H,10,15-20,22H2,1-9H3,(H,35,40)(H,34,36,37)
InChIKeyGATYFFRYBOBQCE-UHFFFAOYSA-N
MW638.89 g/mol
LogP5.45
Rot. Bonds13

About N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[5-[2,2-dimethylpropyl(dimethyl)silyl]-2-methylphenoxy]furan-2-carboxamide

N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[5-[2,2-dimethylpropyl(dimethyl)silyl]-2-methylphenoxy]furan-2-carboxamide (PubChem CID 11169648) has the molecular formula C33H50N6O5Si and a molecular weight of 638.89 g/mol. Its IUPAC name is N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[5-[2,2-dimethylpropyl(dimethyl)silyl]-2-methylphenoxy]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[5-[2,2-dimethylpropyl(dimethyl)silyl]-2-methylphenoxy]furan-2-carboxamide
PubChem CID11169648
Molecular FormulaC33H50N6O5Si
Molecular Weight638.89 g/mol
Exact Mass638.36
IUPAC NameN-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[5-[2,2-dimethylpropyl(dimethyl)silyl]-2-methylphenoxy]furan-2-carboxamide
SMILESCOc1nc(NCCCN2CCN(C)CC2)nc(OC)c1NC(=O)c1ccc(Oc2cc([Si](C)(C)CC(C)(C)C)ccc2C)o1
InChIInChI=1S/C33H50N6O5Si/c1-23-11-12-24(45(8,9)22-33(2,3)4)21-26(23)44-27-14-13-25(43-27)29(40)35-28-30(41-6)36-32(37-31(28)42-7)34-15-10-16-39-19-17-38(5)18-20-39/h11-14,21H,10,15-20,22H2,1-9H3,(H,35,40)(H,34,36,37)
InChIKeyGATYFFRYBOBQCE-UHFFFAOYSA-N
XLogP5.45
TPSA114.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.89
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[5-[2,2-dimethylpropyl(dimethyl)silyl]-2-methylphenoxy]furan-2-carboxamide?
The IUPAC name of N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[5-[2,2-dimethylpropyl(dimethyl)silyl]-2-methylphenoxy]furan-2-carboxamide (CID 11169648) is N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[5-[2,2-dimethylpropyl(dimethyl)silyl]-2-methylphenoxy]furan-2-carboxamide.
What is the SMILES notation for N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[5-[2,2-dimethylpropyl(dimethyl)silyl]-2-methylphenoxy]furan-2-carboxamide?
The canonical SMILES for N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[5-[2,2-dimethylpropyl(dimethyl)silyl]-2-methylphenoxy]furan-2-carboxamide is COc1nc(NCCCN2CCN(C)CC2)nc(OC)c1NC(=O)c1ccc(Oc2cc([Si](C)(C)CC(C)(C)C)ccc2C)o1.
What is the InChIKey of N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[5-[2,2-dimethylpropyl(dimethyl)silyl]-2-methylphenoxy]furan-2-carboxamide?
The InChIKey is GATYFFRYBOBQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N6O5Si/c1-23-11-12-24(45(8,9)22-33(2,3)4)21-26(23)44-27-14-13-25(43-27)29(40)35-28-30(41-6)36-32(37-31(28)42-7)34-15-10-16-39-19-17-38(5)18-20-39/h11-14,21H,10,15-20,22H2,1-9H3,(H,35,40)(H,34,36,37).
What are the key properties of N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[5-[2,2-dimethylpropyl(dimethyl)silyl]-2-methylphenoxy]furan-2-carboxamide?
N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[5-[2,2-dimethylpropyl(dimethyl)silyl]-2-methylphenoxy]furan-2-carboxamide has a molecular weight of 638.89 g/mol, XLogP of 5.45, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[5-[2,2-dimethylpropyl(dimethyl)silyl]-2-methylphenoxy]furan-2-carboxamide is sourced from PubChem (CID 11169648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).