2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]butyl]acetamide

C48H61ClFN13O3S — CID 176910988

IUPAC2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]butyl]acetamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CC(=O)NCCCCN4CCN(c5cc(N[C@@H]6CCCN(c7cccc(F)c7)C6)ncn5)CC4)CC3)cc2)ncc1Cl
InChIInChI=1S/C48H61ClFN13O3S/c1-35(2)67(65,66)43-13-4-3-12-42(43)57-47-41(49)31-52-48(58-47)56-37-14-16-39(17-15-37)61-25-23-60(24-26-61)33-46(64)51-18-5-6-19-59-21-27-62(28-22-59)45-30-44(53-34-54-45)55-38-10-8-20-63(32-38)40-11-7-9-36(50)29-40/h3-4,7,9,11-17,29-31,34-35,38H,5-6,8,10,18-28,32-33H2,1-2H3,(H,51,64)(H,53,54,55)(H2,52,56,57,58)/t38-/m1/s1
InChIKeyOWYRXUFSKPMBEE-KXQOOQHDSA-N
MW954.62 g/mol
LogP6.65
Rot. Bonds18

About 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]butyl]acetamide

2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]butyl]acetamide (PubChem CID 176910988) has the molecular formula C48H61ClFN13O3S and a molecular weight of 954.62 g/mol. Its IUPAC name is 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]butyl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]butyl]acetamide
PubChem CID176910988
Molecular FormulaC48H61ClFN13O3S
Molecular Weight954.62 g/mol
Exact Mass953.44
IUPAC Name2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]butyl]acetamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CC(=O)NCCCCN4CCN(c5cc(N[C@@H]6CCCN(c7cccc(F)c7)C6)ncn5)CC4)CC3)cc2)ncc1Cl
InChIInChI=1S/C48H61ClFN13O3S/c1-35(2)67(65,66)43-13-4-3-12-42(43)57-47-41(49)31-52-48(58-47)56-37-14-16-39(17-15-37)61-25-23-60(24-26-61)33-46(64)51-18-5-6-19-59-21-27-62(28-22-59)45-30-44(53-34-54-45)55-38-10-8-20-63(32-38)40-11-7-9-36(50)29-40/h3-4,7,9,11-17,29-31,34-35,38H,5-6,8,10,18-28,32-33H2,1-2H3,(H,51,64)(H,53,54,55)(H2,52,56,57,58)/t38-/m1/s1
InChIKeyOWYRXUFSKPMBEE-KXQOOQHDSA-N
XLogP6.65
TPSA167.09 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.62
LogP ≤ 56.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]butyl]acetamide with MolForge

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Related Compounds

2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]octyl]acetamide
CID 176911003
3-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid
CID 163276236
N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetamide
CID 163276221
6-(4-ethylpiperazin-1-yl)-N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]pyrimidin-4-amine
CID 171540065
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide
CID 118722223
2-N-[4-[4-[2-(2-azidoethoxy)ethyl]piperazin-1-yl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 163276225
11-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]undecanamide
CID 166735104
1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-3-carboxamide
CID 59737689
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
N-[7-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
CID 155235839
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[2-[2-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 176911077
N-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 145195331

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]butyl]acetamide?
The IUPAC name of 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]butyl]acetamide (CID 176910988) is 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]butyl]acetamide.
What is the SMILES notation for 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]butyl]acetamide?
The canonical SMILES for 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]butyl]acetamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CC(=O)NCCCCN4CCN(c5cc(N[C@@H]6CCCN(c7cccc(F)c7)C6)ncn5)CC4)CC3)cc2)ncc1Cl.
What is the InChIKey of 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]butyl]acetamide?
The InChIKey is OWYRXUFSKPMBEE-KXQOOQHDSA-N. The full InChI is InChI=1S/C48H61ClFN13O3S/c1-35(2)67(65,66)43-13-4-3-12-42(43)57-47-41(49)31-52-48(58-47)56-37-14-16-39(17-15-37)61-25-23-60(24-26-61)33-46(64)51-18-5-6-19-59-21-27-62(28-22-59)45-30-44(53-34-54-45)55-38-10-8-20-63(32-38)40-11-7-9-36(50)29-40/h3-4,7,9,11-17,29-31,34-35,38H,5-6,8,10,18-28,32-33H2,1-2H3,(H,51,64)(H,53,54,55)(H2,52,56,57,58)/t38-/m1/s1.
What are the key properties of 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]butyl]acetamide?
2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]butyl]acetamide has a molecular weight of 954.62 g/mol, XLogP of 6.65, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]butyl]acetamide is sourced from PubChem (CID 176910988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).