N-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylpropanamide

C41H44ClN8O6PS — CID 175215172

IUPACN-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylpropanamide
SMILESCOc1cc(N2CCC(N(C)C(=O)CCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)C)n1
InChIInChI=1S/C41H44ClN8O6PS/c1-48(35(52)18-21-58-33-11-7-8-26-36(33)40(55)50(39(26)54)30-14-15-34(51)46-38(30)53)24-16-19-49(20-17-24)25-12-13-28(31(22-25)56-2)45-41-43-23-27(42)37(47-41)44-29-9-5-6-10-32(29)57(3)4/h5-13,22-24,30H,14-21H2,1-4H3,(H,46,51,53)(H2,43,44,45,47)
InChIKeyYRTAAMFIFIYCOD-UHFFFAOYSA-N
MW843.35 g/mol
LogP6.00
Rot. Bonds13

About N-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylpropanamide

N-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylpropanamide (PubChem CID 175215172) has the molecular formula C41H44ClN8O6PS and a molecular weight of 843.35 g/mol. Its IUPAC name is N-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylpropanamide.

Molecular Properties

Compound NameN-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylpropanamide
PubChem CID175215172
Molecular FormulaC41H44ClN8O6PS
Molecular Weight843.35 g/mol
Exact Mass842.25
IUPAC NameN-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylpropanamide
SMILESCOc1cc(N2CCC(N(C)C(=O)CCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)C)n1
InChIInChI=1S/C41H44ClN8O6PS/c1-48(35(52)18-21-58-33-11-7-8-26-36(33)40(55)50(39(26)54)30-14-15-34(51)46-38(30)53)24-16-19-49(20-17-24)25-12-13-28(31(22-25)56-2)45-41-43-23-27(42)37(47-41)44-29-9-5-6-10-32(29)57(3)4/h5-13,22-24,30H,14-21H2,1-4H3,(H,46,51,53)(H2,43,44,45,47)
InChIKeyYRTAAMFIFIYCOD-UHFFFAOYSA-N
XLogP6.00
TPSA166.17 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.35
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylpropanamide?
The IUPAC name of N-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylpropanamide (CID 175215172) is N-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylpropanamide.
What is the SMILES notation for N-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylpropanamide?
The canonical SMILES for N-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylpropanamide is COc1cc(N2CCC(N(C)C(=O)CCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)C)n1.
What is the InChIKey of N-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylpropanamide?
The InChIKey is YRTAAMFIFIYCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44ClN8O6PS/c1-48(35(52)18-21-58-33-11-7-8-26-36(33)40(55)50(39(26)54)30-14-15-34(51)46-38(30)53)24-16-19-49(20-17-24)25-12-13-28(31(22-25)56-2)45-41-43-23-27(42)37(47-41)44-29-9-5-6-10-32(29)57(3)4/h5-13,22-24,30H,14-21H2,1-4H3,(H,46,51,53)(H2,43,44,45,47).
What are the key properties of N-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylpropanamide?
N-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylpropanamide has a molecular weight of 843.35 g/mol, XLogP of 6.00, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylpropanamide is sourced from PubChem (CID 175215172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).