4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C26H27N7OS — CID 25262013

IUPAC4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3[nH]ccc23)s1
InChIInChI=1S/C26H27N7OS/c1-16-23(17(2)34-31-16)21-7-8-22(35-21)24-20-9-10-27-25(20)30-26(29-24)28-18-5-4-6-19(15-18)33-13-11-32(3)12-14-33/h4-10,15H,11-14H2,1-3H3,(H2,27,28,29,30)
InChIKeyYJGJLPKEINDLRF-UHFFFAOYSA-N
MW485.62 g/mol
LogP5.45
Rot. Bonds5

About 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 25262013) has the molecular formula C26H27N7OS and a molecular weight of 485.62 g/mol. Its IUPAC name is 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID25262013
Molecular FormulaC26H27N7OS
Molecular Weight485.62 g/mol
Exact Mass485.20
IUPAC Name4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3[nH]ccc23)s1
InChIInChI=1S/C26H27N7OS/c1-16-23(17(2)34-31-16)21-7-8-22(35-21)24-20-9-10-27-25(20)30-26(29-24)28-18-5-4-6-19(15-18)33-13-11-32(3)12-14-33/h4-10,15H,11-14H2,1-3H3,(H2,27,28,29,30)
InChIKeyYJGJLPKEINDLRF-UHFFFAOYSA-N
XLogP5.45
TPSA86.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[3-(4-methylpiperazin-1-yl)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-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 25262013) is 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is Cc1noc(C)c1-c1ccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3[nH]ccc23)s1.
What is the InChIKey of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is YJGJLPKEINDLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7OS/c1-16-23(17(2)34-31-16)21-7-8-22(35-21)24-20-9-10-27-25(20)30-26(29-24)28-18-5-4-6-19(15-18)33-13-11-32(3)12-14-33/h4-10,15H,11-14H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 485.62 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 25262013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).