4-[5-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C30H33N9O3S — CID 25260893

IUPAC4-[5-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1nc(OC)nc(N2CCc3sc(-c4nc(Nc5ccc(OCCN6CCCC6)cc5)nc5[nH]ccc45)cc3C2)n1
InChIInChI=1S/C30H33N9O3S/c1-40-29-35-28(36-30(37-29)41-2)39-14-10-23-19(18-39)17-24(43-23)25-22-9-11-31-26(22)34-27(33-25)32-20-5-7-21(8-6-20)42-16-15-38-12-3-4-13-38/h5-9,11,17H,3-4,10,12-16,18H2,1-2H3,(H2,31,32,33,34)
InChIKeyQLTMQZFOEXSOHE-UHFFFAOYSA-N
MW599.72 g/mol
LogP4.67
Rot. Bonds10

About 4-[5-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-[5-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 25260893) has the molecular formula C30H33N9O3S and a molecular weight of 599.72 g/mol. Its IUPAC name is 4-[5-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID25260893
Molecular FormulaC30H33N9O3S
Molecular Weight599.72 g/mol
Exact Mass599.24
IUPAC Name4-[5-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1nc(OC)nc(N2CCc3sc(-c4nc(Nc5ccc(OCCN6CCCC6)cc5)nc5[nH]ccc45)cc3C2)n1
InChIInChI=1S/C30H33N9O3S/c1-40-29-35-28(36-30(37-29)41-2)39-14-10-23-19(18-39)17-24(43-23)25-22-9-11-31-26(22)34-27(33-25)32-20-5-7-21(8-6-20)42-16-15-38-12-3-4-13-38/h5-9,11,17H,3-4,10,12-16,18H2,1-2H3,(H2,31,32,33,34)
InChIKeyQLTMQZFOEXSOHE-UHFFFAOYSA-N
XLogP4.67
TPSA126.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.72
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[5-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-[5-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 25260893) is 4-[5-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-[5-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is COc1nc(OC)nc(N2CCc3sc(-c4nc(Nc5ccc(OCCN6CCCC6)cc5)nc5[nH]ccc45)cc3C2)n1.
What is the InChIKey of 4-[5-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is QLTMQZFOEXSOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O3S/c1-40-29-35-28(36-30(37-29)41-2)39-14-10-23-19(18-39)17-24(43-23)25-22-9-11-31-26(22)34-27(33-25)32-20-5-7-21(8-6-20)42-16-15-38-12-3-4-13-38/h5-9,11,17H,3-4,10,12-16,18H2,1-2H3,(H2,31,32,33,34).
What are the key properties of 4-[5-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-[5-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 599.72 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 25260893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).