N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C28H31N5OS2 — CID 11684994

IUPACN-(1,3-dithiolan-2-ylmethyl)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESc1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ncnc(NCC4SCCS4)c23)cc1
InChIInChI=1S/C28H31N5OS2/c1-2-6-20(7-3-1)24-25-27(29-18-23-35-16-17-36-23)30-19-31-28(25)32-26(24)21-8-10-22(11-9-21)34-15-14-33-12-4-5-13-33/h1-3,6-11,19,23H,4-5,12-18H2,(H2,29,30,31,32)
InChIKeyZJLXSIPWULUCRJ-UHFFFAOYSA-N
MW517.72 g/mol
LogP5.98
Rot. Bonds9

About N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 11684994) has the molecular formula C28H31N5OS2 and a molecular weight of 517.72 g/mol. Its IUPAC name is N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-dithiolan-2-ylmethyl)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID11684994
Molecular FormulaC28H31N5OS2
Molecular Weight517.72 g/mol
Exact Mass517.20
IUPAC NameN-(1,3-dithiolan-2-ylmethyl)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESc1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ncnc(NCC4SCCS4)c23)cc1
InChIInChI=1S/C28H31N5OS2/c1-2-6-20(7-3-1)24-25-27(29-18-23-35-16-17-36-23)30-19-31-28(25)32-26(24)21-8-10-22(11-9-21)34-15-14-33-12-4-5-13-33/h1-3,6-11,19,23H,4-5,12-18H2,(H2,29,30,31,32)
InChIKeyZJLXSIPWULUCRJ-UHFFFAOYSA-N
XLogP5.98
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.72
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 11684994) is N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ncnc(NCC4SCCS4)c23)cc1.
What is the InChIKey of N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZJLXSIPWULUCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5OS2/c1-2-6-20(7-3-1)24-25-27(29-18-23-35-16-17-36-23)30-19-31-28(25)32-26(24)21-8-10-22(11-9-21)34-15-14-33-12-4-5-13-33/h1-3,6-11,19,23H,4-5,12-18H2,(H2,29,30,31,32).
What are the key properties of N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 517.72 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 11684994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).