4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C38H44F3N12OP — CID 164563996

IUPAC4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCN1CCN(C2CCN(c3cc(OCC(F)(F)F)c(Nc4nc(Nc5ccc6nccnc6c5P(C)C)c5cc[nH]c5n4)cc3-c3cnn(C)c3)CC2)CC1
InChIInChI=1S/C38H44F3N12OP/c1-50-15-17-52(18-16-50)25-8-13-53(14-9-25)31-20-32(54-23-38(39,40)41)30(19-27(31)24-21-45-51(2)22-24)47-37-48-35-26(7-10-44-35)36(49-37)46-29-6-5-28-33(34(29)55(3)4)43-12-11-42-28/h5-7,10-12,19-22,25H,8-9,13-18,23H2,1-4H3,(H3,44,46,47,48,49)
InChIKeySZXATJOYSAVTKA-UHFFFAOYSA-N
MW772.82 g/mol
LogP6.31
Rot. Bonds10

About 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 164563996) has the molecular formula C38H44F3N12OP and a molecular weight of 772.82 g/mol. Its IUPAC name is 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID164563996
Molecular FormulaC38H44F3N12OP
Molecular Weight772.82 g/mol
Exact Mass772.35
IUPAC Name4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCN1CCN(C2CCN(c3cc(OCC(F)(F)F)c(Nc4nc(Nc5ccc6nccnc6c5P(C)C)c5cc[nH]c5n4)cc3-c3cnn(C)c3)CC2)CC1
InChIInChI=1S/C38H44F3N12OP/c1-50-15-17-52(18-16-50)25-8-13-53(14-9-25)31-20-32(54-23-38(39,40)41)30(19-27(31)24-21-45-51(2)22-24)47-37-48-35-26(7-10-44-35)36(49-37)46-29-6-5-28-33(34(29)55(3)4)43-12-11-42-28/h5-7,10-12,19-22,25H,8-9,13-18,23H2,1-4H3,(H3,44,46,47,48,49)
InChIKeySZXATJOYSAVTKA-UHFFFAOYSA-N
XLogP6.31
TPSA128.18 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.82
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Related Compounds

N2-(4-(4-isopropylpiperazin-1-yl)-2-methoxyphenyl)-N4-(quinolin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 44581765
6-(1H-indazol-6-yl)-N-(3-methoxy-4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 59473640
N-(6-propan-2-yloxy-1H-indazol-5-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine
CID 72548802
N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 166072371
N2-(4-(4-isopropylpiperazin-1-yl)-2-methoxyphenyl)-N4-(quinolin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 44581764
US11274108, Example 1-249
CID 137404922
7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-N-ethylquinolin-2-amine
CID 156303946
7-[5-[(2-Ethyl-4-piperazin-1-ylquinolin-7-yl)oxymethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156304015
5-(1-Methylpyrazol-3-yl)-7-[5-[[2-(oxan-4-yl)quinolin-7-yl]oxymethyl]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156304043
7-[5-[[2-(4,4-Difluoropiperidin-1-yl)quinolin-7-yl]oxymethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156304050
5-(1-Methylpyrazol-3-yl)-7-[5-[(2-morpholin-4-ylquinolin-7-yl)oxymethyl]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156304067
7-[5-[[2-(4-Methylpiperazin-1-yl)quinolin-7-yl]oxymethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156304068

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 164563996) is 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CN1CCN(C2CCN(c3cc(OCC(F)(F)F)c(Nc4nc(Nc5ccc6nccnc6c5P(C)C)c5cc[nH]c5n4)cc3-c3cnn(C)c3)CC2)CC1.
What is the InChIKey of 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is SZXATJOYSAVTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F3N12OP/c1-50-15-17-52(18-16-50)25-8-13-53(14-9-25)31-20-32(54-23-38(39,40)41)30(19-27(31)24-21-45-51(2)22-24)47-37-48-35-26(7-10-44-35)36(49-37)46-29-6-5-28-33(34(29)55(3)4)43-12-11-42-28/h5-7,10-12,19-22,25H,8-9,13-18,23H2,1-4H3,(H3,44,46,47,48,49).
What are the key properties of 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 772.82 g/mol, XLogP of 6.31, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 164563996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).