3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide

C42H60ClN7O8S — CID 162675927

IUPAC3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide
SMILESC=CC(=O)NCCOCCOCCOCCNC(=O)CCN1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIInChI=1S/C42H60ClN7O8S/c1-7-39(51)44-15-20-55-22-24-57-25-23-56-21-16-45-40(52)14-19-50-17-12-32(13-18-50)33-27-37(58-29(2)3)36(26-31(33)6)48-42-46-28-34(43)41(49-42)47-35-10-8-9-11-38(35)59(53,54)30(4)5/h7-11,26-30,32H,1,12-25H2,2-6H3,(H,44,51)(H,45,52)(H2,46,47,48,49)
InChIKeyOVTBCVZRVCCSEF-UHFFFAOYSA-N
MW858.50 g/mol
LogP5.93
Rot. Bonds25

About 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide

3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide (PubChem CID 162675927) has the molecular formula C42H60ClN7O8S and a molecular weight of 858.50 g/mol. Its IUPAC name is 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide.

Molecular Properties

Compound Name3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide
PubChem CID162675927
Molecular FormulaC42H60ClN7O8S
Molecular Weight858.50 g/mol
Exact Mass857.39
IUPAC Name3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide
SMILESC=CC(=O)NCCOCCOCCOCCNC(=O)CCN1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIInChI=1S/C42H60ClN7O8S/c1-7-39(51)44-15-20-55-22-24-57-25-23-56-21-16-45-40(52)14-19-50-17-12-32(13-18-50)33-27-37(58-29(2)3)36(26-31(33)6)48-42-46-28-34(43)41(49-42)47-35-10-8-9-11-38(35)59(53,54)30(4)5/h7-11,26-30,32H,1,12-25H2,2-6H3,(H,44,51)(H,45,52)(H2,46,47,48,49)
InChIKeyOVTBCVZRVCCSEF-UHFFFAOYSA-N
XLogP5.93
TPSA182.34 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.50
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide?
The IUPAC name of 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide (CID 162675927) is 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide.
What is the SMILES notation for 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide?
The canonical SMILES for 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide is C=CC(=O)NCCOCCOCCOCCNC(=O)CCN1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1.
What is the InChIKey of 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide?
The InChIKey is OVTBCVZRVCCSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60ClN7O8S/c1-7-39(51)44-15-20-55-22-24-57-25-23-56-21-16-45-40(52)14-19-50-17-12-32(13-18-50)33-27-37(58-29(2)3)36(26-31(33)6)48-42-46-28-34(43)41(49-42)47-35-10-8-9-11-38(35)59(53,54)30(4)5/h7-11,26-30,32H,1,12-25H2,2-6H3,(H,44,51)(H,45,52)(H2,46,47,48,49).
What are the key properties of 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide?
3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide has a molecular weight of 858.50 g/mol, XLogP of 5.93, 25 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 162675927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).