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N-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide

C31H42N6O6S — CID 171803915

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide
SMILESCOc1nc(SCCC(=O)NCCN(C)CCN)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1
InChIInChI=1S/C31H42N6O6S/c1-19-17-20-9-11-31(2,3)21(20)18-23(19)43-25-8-7-22(42-25)27(39)34-26-28(40-5)35-30(36-29(26)41-6)44-16-10-24(38)33-13-15-37(4)14-12-32/h7-8,17-18H,9-16,32H2,1-6H3,(H,33,38)(H,34,39)
InChIKeyKRNJZQXLJUEZHH-UHFFFAOYSA-N
MW626.78 g/mol
LogP4.15
Rot. Bonds15

About N-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide

N-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide (PubChem CID 171803915) has the molecular formula C31H42N6O6S and a molecular weight of 626.78 g/mol. Its IUPAC name is N-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide
PubChem CID171803915
Molecular FormulaC31H42N6O6S
Molecular Weight626.78 g/mol
Exact Mass626.29
IUPAC NameN-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide
SMILESCOc1nc(SCCC(=O)NCCN(C)CCN)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1
InChIInChI=1S/C31H42N6O6S/c1-19-17-20-9-11-31(2,3)21(20)18-23(19)43-25-8-7-22(42-25)27(39)34-26-28(40-5)35-30(36-29(26)41-6)44-16-10-24(38)33-13-15-37(4)14-12-32/h7-8,17-18H,9-16,32H2,1-6H3,(H,33,38)(H,34,39)
InChIKeyKRNJZQXLJUEZHH-UHFFFAOYSA-N
XLogP4.15
TPSA154.07 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide?
The IUPAC name of N-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide (CID 171803915) is N-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide.
What is the SMILES notation for N-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide?
The canonical SMILES for N-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide is COc1nc(SCCC(=O)NCCN(C)CCN)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1.
What is the InChIKey of N-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide?
The InChIKey is KRNJZQXLJUEZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O6S/c1-19-17-20-9-11-31(2,3)21(20)18-23(19)43-25-8-7-22(42-25)27(39)34-26-28(40-5)35-30(36-29(26)41-6)44-16-10-24(38)33-13-15-37(4)14-12-32/h7-8,17-18H,9-16,32H2,1-6H3,(H,33,38)(H,34,39).
What are the key properties of N-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide?
N-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide has a molecular weight of 626.78 g/mol, XLogP of 4.15, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide is sourced from PubChem (CID 171803915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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