N-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine

C27H32FN7OS — CID 166090730

IUPACN-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)c(F)cc1Nc1ncc2ccn(-c3ccc(SNC(C)C)cc3)c2n1
InChIInChI=1S/C27H32FN7OS/c1-18(2)32-37-21-7-5-20(6-8-21)35-10-9-19-17-29-27(31-26(19)35)30-23-15-22(28)24(16-25(23)36-4)34-13-11-33(3)12-14-34/h5-10,15-18,32H,11-14H2,1-4H3,(H,29,30,31)
InChIKeyYCIYFVUNBZFNPS-UHFFFAOYSA-N
MW521.67 g/mol
LogP5.07
Rot. Bonds8

About N-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine

N-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 166090730) has the molecular formula C27H32FN7OS and a molecular weight of 521.67 g/mol. Its IUPAC name is N-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID166090730
Molecular FormulaC27H32FN7OS
Molecular Weight521.67 g/mol
Exact Mass521.24
IUPAC NameN-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)c(F)cc1Nc1ncc2ccn(-c3ccc(SNC(C)C)cc3)c2n1
InChIInChI=1S/C27H32FN7OS/c1-18(2)32-37-21-7-5-20(6-8-21)35-10-9-19-17-29-27(31-26(19)35)30-23-15-22(28)24(16-25(23)36-4)34-13-11-33(3)12-14-34/h5-10,15-18,32H,11-14H2,1-4H3,(H,29,30,31)
InChIKeyYCIYFVUNBZFNPS-UHFFFAOYSA-N
XLogP5.07
TPSA70.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 166090666
N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 166090812
7-(4-amino-3,5-difluorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 89160292
N-[1-[7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-3-ium-3-yl]propan-2-yl]-4-[2-[5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 166090701
N-[3-[[2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 170657879
N-[3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465913
9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one
CID 67159293
1-[4-[4-[[5-fluoro-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118105735
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 153465858
N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 135369258
3-N-[5-chloro-4-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methoxy-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine
CID 144945580
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 168750523

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 166090730) is N-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine is COc1cc(N2CCN(C)CC2)c(F)cc1Nc1ncc2ccn(-c3ccc(SNC(C)C)cc3)c2n1.
What is the InChIKey of N-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is YCIYFVUNBZFNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7OS/c1-18(2)32-37-21-7-5-20(6-8-21)35-10-9-19-17-29-27(31-26(19)35)30-23-15-22(28)24(16-25(23)36-4)34-13-11-33(3)12-14-34/h5-10,15-18,32H,11-14H2,1-4H3,(H,29,30,31).
What are the key properties of N-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
N-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 521.67 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 166090730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).