3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[8-(prop-2-enoylamino)octyl]propanamide

C42H60ClN7O5S — CID 162666250

IUPAC3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[8-(prop-2-enoylamino)octyl]propanamide
SMILESC=CC(=O)NCCCCCCCCNC(=O)CCN1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIInChI=1S/C42H60ClN7O5S/c1-7-39(51)44-21-14-10-8-9-11-15-22-45-40(52)20-25-50-23-18-32(19-24-50)33-27-37(55-29(2)3)36(26-31(33)6)48-42-46-28-34(43)41(49-42)47-35-16-12-13-17-38(35)56(53,54)30(4)5/h7,12-13,16-17,26-30,32H,1,8-11,14-15,18-25H2,2-6H3,(H,44,51)(H,45,52)(H2,46,47,48,49)
InChIKeyZDYYRVHVYBIHKT-UHFFFAOYSA-N
MW810.51 g/mol
LogP8.22
Rot. Bonds22

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-[8-(prop-2-enoylamino)octyl]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-[8-(prop-2-enoylamino)octyl]propanamide (PubChem CID 162666250) has the molecular formula C42H60ClN7O5S and a molecular weight of 810.51 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-[8-(prop-2-enoylamino)octyl]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-[8-(prop-2-enoylamino)octyl]propanamide
PubChem CID162666250
Molecular FormulaC42H60ClN7O5S
Molecular Weight810.51 g/mol
Exact Mass809.41
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-[8-(prop-2-enoylamino)octyl]propanamide
SMILESC=CC(=O)NCCCCCCCCNC(=O)CCN1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIInChI=1S/C42H60ClN7O5S/c1-7-39(51)44-21-14-10-8-9-11-15-22-45-40(52)20-25-50-23-18-32(19-24-50)33-27-37(55-29(2)3)36(26-31(33)6)48-42-46-28-34(43)41(49-42)47-35-16-12-13-17-38(35)56(53,54)30(4)5/h7,12-13,16-17,26-30,32H,1,8-11,14-15,18-25H2,2-6H3,(H,44,51)(H,45,52)(H2,46,47,48,49)
InChIKeyZDYYRVHVYBIHKT-UHFFFAOYSA-N
XLogP8.22
TPSA154.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.51
LogP ≤ 58.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[8-(prop-2-enoylamino)octyl]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-[8-(prop-2-enoylamino)octyl]propanamide (CID 162666250) 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-[8-(prop-2-enoylamino)octyl]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-[8-(prop-2-enoylamino)octyl]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-[8-(prop-2-enoylamino)octyl]propanamide is C=CC(=O)NCCCCCCCCNC(=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-[8-(prop-2-enoylamino)octyl]propanamide?
The InChIKey is ZDYYRVHVYBIHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60ClN7O5S/c1-7-39(51)44-21-14-10-8-9-11-15-22-45-40(52)20-25-50-23-18-32(19-24-50)33-27-37(55-29(2)3)36(26-31(33)6)48-42-46-28-34(43)41(49-42)47-35-16-12-13-17-38(35)56(53,54)30(4)5/h7,12-13,16-17,26-30,32H,1,8-11,14-15,18-25H2,2-6H3,(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-[8-(prop-2-enoylamino)octyl]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-[8-(prop-2-enoylamino)octyl]propanamide has a molecular weight of 810.51 g/mol, XLogP of 8.22, 22 rotatable bonds, 4 hydrogen bond donors, and 10 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-[8-(prop-2-enoylamino)octyl]propanamide is sourced from PubChem (CID 162666250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).