N-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2-phenylacetamide

C30H32ClN5O4S — CID 122629351

IUPACN-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2-phenylacetamide
SMILESCOc1ccc(CCNC(=O)Cc2ccccc2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C30H32ClN5O4S/c1-20(2)41(38,39)27-12-8-7-11-24(27)34-29-23(31)19-33-30(36-29)35-25-17-22(13-14-26(25)40-3)15-16-32-28(37)18-21-9-5-4-6-10-21/h4-14,17,19-20H,15-16,18H2,1-3H3,(H,32,37)(H2,33,34,35,36)
InChIKeyQLNWZYTUBBNBEL-UHFFFAOYSA-N
MW594.14 g/mol
LogP5.71
Rot. Bonds12

About N-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2-phenylacetamide

N-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2-phenylacetamide (PubChem CID 122629351) has the molecular formula C30H32ClN5O4S and a molecular weight of 594.14 g/mol. Its IUPAC name is N-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2-phenylacetamide
PubChem CID122629351
Molecular FormulaC30H32ClN5O4S
Molecular Weight594.14 g/mol
Exact Mass593.19
IUPAC NameN-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2-phenylacetamide
SMILESCOc1ccc(CCNC(=O)Cc2ccccc2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C30H32ClN5O4S/c1-20(2)41(38,39)27-12-8-7-11-24(27)34-29-23(31)19-33-30(36-29)35-25-17-22(13-14-26(25)40-3)15-16-32-28(37)18-21-9-5-4-6-10-21/h4-14,17,19-20H,15-16,18H2,1-3H3,(H,32,37)(H2,33,34,35,36)
InChIKeyQLNWZYTUBBNBEL-UHFFFAOYSA-N
XLogP5.71
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.14
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2-phenylacetamide?
The IUPAC name of N-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2-phenylacetamide (CID 122629351) is N-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2-phenylacetamide.
What is the SMILES notation for N-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2-phenylacetamide?
The canonical SMILES for N-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2-phenylacetamide is COc1ccc(CCNC(=O)Cc2ccccc2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of N-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2-phenylacetamide?
The InChIKey is QLNWZYTUBBNBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O4S/c1-20(2)41(38,39)27-12-8-7-11-24(27)34-29-23(31)19-33-30(36-29)35-25-17-22(13-14-26(25)40-3)15-16-32-28(37)18-21-9-5-4-6-10-21/h4-14,17,19-20H,15-16,18H2,1-3H3,(H,32,37)(H2,33,34,35,36).
What are the key properties of N-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2-phenylacetamide?
N-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2-phenylacetamide has a molecular weight of 594.14 g/mol, XLogP of 5.71, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2-phenylacetamide is sourced from PubChem (CID 122629351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).