N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(4,4,7-trimethyl-2,3-dihydro-1H-1,4-benzazasilin-8-yl)oxy]furan-2-carboxamide

C27H38N6O5Si — CID 69380741

IUPACN-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(4,4,7-trimethyl-2,3-dihydro-1H-1,4-benzazasilin-8-yl)oxy]furan-2-carboxamide
SMILESCOc1nc(NCCCN(C)C)nc(OC)c1NC(=O)c1ccc(Oc2c(C)ccc3c2NCC[Si]3(C)C)o1
InChIInChI=1S/C27H38N6O5Si/c1-17-9-11-19-21(28-14-16-39(19,6)7)23(17)38-20-12-10-18(37-20)24(34)30-22-25(35-4)31-27(32-26(22)36-5)29-13-8-15-33(2)3/h9-12,28H,8,13-16H2,1-7H3,(H,30,34)(H,29,31,32)
InChIKeyQMYAJOHBZZXJIZ-UHFFFAOYSA-N
MW554.72 g/mol
LogP4.14
Rot. Bonds11

About N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(4,4,7-trimethyl-2,3-dihydro-1H-1,4-benzazasilin-8-yl)oxy]furan-2-carboxamide

N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(4,4,7-trimethyl-2,3-dihydro-1H-1,4-benzazasilin-8-yl)oxy]furan-2-carboxamide (PubChem CID 69380741) has the molecular formula C27H38N6O5Si and a molecular weight of 554.72 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(4,4,7-trimethyl-2,3-dihydro-1H-1,4-benzazasilin-8-yl)oxy]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(4,4,7-trimethyl-2,3-dihydro-1H-1,4-benzazasilin-8-yl)oxy]furan-2-carboxamide
PubChem CID69380741
Molecular FormulaC27H38N6O5Si
Molecular Weight554.72 g/mol
Exact Mass554.27
IUPAC NameN-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(4,4,7-trimethyl-2,3-dihydro-1H-1,4-benzazasilin-8-yl)oxy]furan-2-carboxamide
SMILESCOc1nc(NCCCN(C)C)nc(OC)c1NC(=O)c1ccc(Oc2c(C)ccc3c2NCC[Si]3(C)C)o1
InChIInChI=1S/C27H38N6O5Si/c1-17-9-11-19-21(28-14-16-39(19,6)7)23(17)38-20-12-10-18(37-20)24(34)30-22-25(35-4)31-27(32-26(22)36-5)29-13-8-15-33(2)3/h9-12,28H,8,13-16H2,1-7H3,(H,30,34)(H,29,31,32)
InChIKeyQMYAJOHBZZXJIZ-UHFFFAOYSA-N
XLogP4.14
TPSA123.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.72
LogP ≤ 54.14
H-Bond Donors ≤ 53
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-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(4,4,7-trimethyl-2,3-dihydro-1H-1,4-benzazasilin-8-yl)oxy]furan-2-carboxamide?
The IUPAC name of N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(4,4,7-trimethyl-2,3-dihydro-1H-1,4-benzazasilin-8-yl)oxy]furan-2-carboxamide (CID 69380741) is N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(4,4,7-trimethyl-2,3-dihydro-1H-1,4-benzazasilin-8-yl)oxy]furan-2-carboxamide.
What is the SMILES notation for N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(4,4,7-trimethyl-2,3-dihydro-1H-1,4-benzazasilin-8-yl)oxy]furan-2-carboxamide?
The canonical SMILES for N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(4,4,7-trimethyl-2,3-dihydro-1H-1,4-benzazasilin-8-yl)oxy]furan-2-carboxamide is COc1nc(NCCCN(C)C)nc(OC)c1NC(=O)c1ccc(Oc2c(C)ccc3c2NCC[Si]3(C)C)o1.
What is the InChIKey of N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(4,4,7-trimethyl-2,3-dihydro-1H-1,4-benzazasilin-8-yl)oxy]furan-2-carboxamide?
The InChIKey is QMYAJOHBZZXJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O5Si/c1-17-9-11-19-21(28-14-16-39(19,6)7)23(17)38-20-12-10-18(37-20)24(34)30-22-25(35-4)31-27(32-26(22)36-5)29-13-8-15-33(2)3/h9-12,28H,8,13-16H2,1-7H3,(H,30,34)(H,29,31,32).
What are the key properties of N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(4,4,7-trimethyl-2,3-dihydro-1H-1,4-benzazasilin-8-yl)oxy]furan-2-carboxamide?
N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(4,4,7-trimethyl-2,3-dihydro-1H-1,4-benzazasilin-8-yl)oxy]furan-2-carboxamide has a molecular weight of 554.72 g/mol, XLogP of 4.14, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(4,4,7-trimethyl-2,3-dihydro-1H-1,4-benzazasilin-8-yl)oxy]furan-2-carboxamide is sourced from PubChem (CID 69380741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).