N-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide

C22H25ClFN7O2S — CID 162754277

IUPACN-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)c(F)c2)ncc1Cl)S(C)(=O)=O
InChIInChI=1S/C22H25ClFN7O2S/c1-30(34(2,32)33)20-6-4-3-5-18(20)28-21-16(23)14-26-22(29-21)27-15-7-8-19(17(24)13-15)31-11-9-25-10-12-31/h3-8,13-14,25H,9-12H2,1-2H3,(H2,26,27,28,29)
InChIKeyRMPAMDQMWSKATQ-UHFFFAOYSA-N
MW506.01 g/mol
LogP3.56
Rot. Bonds7

About N-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide

N-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 162754277) has the molecular formula C22H25ClFN7O2S and a molecular weight of 506.01 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
PubChem CID162754277
Molecular FormulaC22H25ClFN7O2S
Molecular Weight506.01 g/mol
Exact Mass505.15
IUPAC NameN-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)c(F)c2)ncc1Cl)S(C)(=O)=O
InChIInChI=1S/C22H25ClFN7O2S/c1-30(34(2,32)33)20-6-4-3-5-18(20)28-21-16(23)14-26-22(29-21)27-15-7-8-19(17(24)13-15)31-11-9-25-10-12-31/h3-8,13-14,25H,9-12H2,1-2H3,(H2,26,27,28,29)
InChIKeyRMPAMDQMWSKATQ-UHFFFAOYSA-N
XLogP3.56
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.01
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 162754277) is N-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide is CN(c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)c(F)c2)ncc1Cl)S(C)(=O)=O.
What is the InChIKey of N-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?
The InChIKey is RMPAMDQMWSKATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN7O2S/c1-30(34(2,32)33)20-6-4-3-5-18(20)28-21-16(23)14-26-22(29-21)27-15-7-8-19(17(24)13-15)31-11-9-25-10-12-31/h3-8,13-14,25H,9-12H2,1-2H3,(H2,26,27,28,29).
What are the key properties of N-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?
N-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 506.01 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 162754277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).