2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C28H33F3N7O2P — CID 152861034

IUPAC2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCN(C)C1CCN(c2ccc(Nc3nc(Nc4ccccc4P(C)(C)=O)c4cc[nH]c4n3)cc2OC(F)(F)F)CC1
InChIInChI=1S/C28H33F3N7O2P/c1-37(2)19-12-15-38(16-13-19)22-10-9-18(17-23(22)40-28(29,30)31)33-27-35-25-20(11-14-32-25)26(36-27)34-21-7-5-6-8-24(21)41(3,4)39/h5-11,14,17,19H,12-13,15-16H2,1-4H3,(H3,32,33,34,35,36)
InChIKeyTXNNXDLURRRTNZ-UHFFFAOYSA-N
MW587.59 g/mol
LogP6.12
Rot. Bonds8

About 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 152861034) has the molecular formula C28H33F3N7O2P and a molecular weight of 587.59 g/mol. Its IUPAC name is 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID152861034
Molecular FormulaC28H33F3N7O2P
Molecular Weight587.59 g/mol
Exact Mass587.24
IUPAC Name2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCN(C)C1CCN(c2ccc(Nc3nc(Nc4ccccc4P(C)(C)=O)c4cc[nH]c4n3)cc2OC(F)(F)F)CC1
InChIInChI=1S/C28H33F3N7O2P/c1-37(2)19-12-15-38(16-13-19)22-10-9-18(17-23(22)40-28(29,30)31)33-27-35-25-20(11-14-32-25)26(36-27)34-21-7-5-6-8-24(21)41(3,4)39/h5-11,14,17,19H,12-13,15-16H2,1-4H3,(H3,32,33,34,35,36)
InChIKeyTXNNXDLURRRTNZ-UHFFFAOYSA-N
XLogP6.12
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.59
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 152861034) is 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CN(C)C1CCN(c2ccc(Nc3nc(Nc4ccccc4P(C)(C)=O)c4cc[nH]c4n3)cc2OC(F)(F)F)CC1.
What is the InChIKey of 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is TXNNXDLURRRTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N7O2P/c1-37(2)19-12-15-38(16-13-19)22-10-9-18(17-23(22)40-28(29,30)31)33-27-35-25-20(11-14-32-25)26(36-27)34-21-7-5-6-8-24(21)41(3,4)39/h5-11,14,17,19H,12-13,15-16H2,1-4H3,(H3,32,33,34,35,36).
What are the key properties of 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 587.59 g/mol, XLogP of 6.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 152861034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).