4-N-(2,2-dimethyloxan-4-yl)-2-N-[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C26H28F3N7O3 — CID 155118913

IUPAC4-N-(2,2-dimethyloxan-4-yl)-2-N-[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCn1nccc1-c1ccc(Nc2nc(NC3CCOC(C)(C)C3)c3c(C(F)(F)F)c[nH]c3n2)c2c1OCCO2
InChIInChI=1S/C26H28F3N7O3/c1-25(2)12-14(7-9-39-25)32-23-19-16(26(27,28)29)13-30-22(19)34-24(35-23)33-17-5-4-15(18-6-8-31-36(18)3)20-21(17)38-11-10-37-20/h4-6,8,13-14H,7,9-12H2,1-3H3,(H3,30,32,33,34,35)
InChIKeyRWNRFYKSRJHPAW-UHFFFAOYSA-N
MW543.55 g/mol
LogP5.26
Rot. Bonds5

About 4-N-(2,2-dimethyloxan-4-yl)-2-N-[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(2,2-dimethyloxan-4-yl)-2-N-[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 155118913) has the molecular formula C26H28F3N7O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is 4-N-(2,2-dimethyloxan-4-yl)-2-N-[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,2-dimethyloxan-4-yl)-2-N-[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID155118913
Molecular FormulaC26H28F3N7O3
Molecular Weight543.55 g/mol
Exact Mass543.22
IUPAC Name4-N-(2,2-dimethyloxan-4-yl)-2-N-[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCn1nccc1-c1ccc(Nc2nc(NC3CCOC(C)(C)C3)c3c(C(F)(F)F)c[nH]c3n2)c2c1OCCO2
InChIInChI=1S/C26H28F3N7O3/c1-25(2)12-14(7-9-39-25)32-23-19-16(26(27,28)29)13-30-22(19)34-24(35-23)33-17-5-4-15(18-6-8-31-36(18)3)20-21(17)38-11-10-37-20/h4-6,8,13-14H,7,9-12H2,1-3H3,(H3,30,32,33,34,35)
InChIKeyRWNRFYKSRJHPAW-UHFFFAOYSA-N
XLogP5.26
TPSA111.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-N-(2,2-dimethyloxan-4-yl)-2-N-[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-dimethyloxan-4-yl)-2-N-[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,2-dimethyloxan-4-yl)-2-N-[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 155118913) is 4-N-(2,2-dimethyloxan-4-yl)-2-N-[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,2-dimethyloxan-4-yl)-2-N-[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,2-dimethyloxan-4-yl)-2-N-[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is Cn1nccc1-c1ccc(Nc2nc(NC3CCOC(C)(C)C3)c3c(C(F)(F)F)c[nH]c3n2)c2c1OCCO2.
What is the InChIKey of 4-N-(2,2-dimethyloxan-4-yl)-2-N-[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is RWNRFYKSRJHPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O3/c1-25(2)12-14(7-9-39-25)32-23-19-16(26(27,28)29)13-30-22(19)34-24(35-23)33-17-5-4-15(18-6-8-31-36(18)3)20-21(17)38-11-10-37-20/h4-6,8,13-14H,7,9-12H2,1-3H3,(H3,30,32,33,34,35).
What are the key properties of 4-N-(2,2-dimethyloxan-4-yl)-2-N-[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-(2,2-dimethyloxan-4-yl)-2-N-[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 543.55 g/mol, XLogP of 5.26, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-dimethyloxan-4-yl)-2-N-[8-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 155118913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).