N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide

C28H34ClN7O6S2 — CID 135359159

IUPACN-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C28H34ClN7O6S2/c1-6-26(37)31-21-15-22(24(42-4)16-23(21)35-11-13-36(14-12-35)43(5,38)39)33-28-30-17-19(29)27(34-28)32-20-9-7-8-10-25(20)44(40,41)18(2)3/h6-10,15-18H,1,11-14H2,2-5H3,(H,31,37)(H2,30,32,33,34)
InChIKeyNFEVUNUPHSNYNT-UHFFFAOYSA-N
MW664.21 g/mol
LogP4.01
Rot. Bonds11

About N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide

N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 135359159) has the molecular formula C28H34ClN7O6S2 and a molecular weight of 664.21 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID135359159
Molecular FormulaC28H34ClN7O6S2
Molecular Weight664.21 g/mol
Exact Mass663.17
IUPAC NameN-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C28H34ClN7O6S2/c1-6-26(37)31-21-15-22(24(42-4)16-23(21)35-11-13-36(14-12-35)43(5,38)39)33-28-30-17-19(29)27(34-28)32-20-9-7-8-10-25(20)44(40,41)18(2)3/h6-10,15-18H,1,11-14H2,2-5H3,(H,31,37)(H2,30,32,33,34)
InChIKeyNFEVUNUPHSNYNT-UHFFFAOYSA-N
XLogP4.01
TPSA162.93 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.21
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide (CID 135359159) is N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is NFEVUNUPHSNYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN7O6S2/c1-6-26(37)31-21-15-22(24(42-4)16-23(21)35-11-13-36(14-12-35)43(5,38)39)33-28-30-17-19(29)27(34-28)32-20-9-7-8-10-25(20)44(40,41)18(2)3/h6-10,15-18H,1,11-14H2,2-5H3,(H,31,37)(H2,30,32,33,34).
What are the key properties of N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide?
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 664.21 g/mol, XLogP of 4.01, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 135359159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).