N-[2-[2-[[5-amino-6-[amino-[(4-chlorophenyl)methyl]amino]-2-propylsulfanylpyrimidin-4-yl]amino]ethoxy]ethyl]-3-[4-formyl-2-methyl-5-[[methyl-(4-methyl-2-pyridinyl)carbamothioyl]amino]thiophen-3-yl]prop-2-ynamide

C35H41ClN10O3S3 — CID 170005432

IUPACN-[2-[2-[[5-amino-6-[amino-[(4-chlorophenyl)methyl]amino]-2-propylsulfanylpyrimidin-4-yl]amino]ethoxy]ethyl]-3-[4-formyl-2-methyl-5-[[methyl-(4-methyl-2-pyridinyl)carbamothioyl]amino]thiophen-3-yl]prop-2-ynamide
SMILESCCCSc1nc(NCCOCCNC(=O)C#Cc2c(C)sc(NC(=S)N(C)c3cc(C)ccn3)c2C=O)c(N)c(N(N)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C35H41ClN10O3S3/c1-5-18-51-34-42-31(30(37)32(43-34)46(38)20-24-6-8-25(36)9-7-24)41-15-17-49-16-14-40-29(48)11-10-26-23(3)52-33(27(26)21-47)44-35(50)45(4)28-19-22(2)12-13-39-28/h6-9,12-13,19,21H,5,14-18,20,37-38H2,1-4H3,(H,40,48)(H,44,50)(H,41,42,43)
InChIKeyKPHPLEQFTHXIOM-UHFFFAOYSA-N
MW781.43 g/mol
LogP5.41
Rot. Bonds16

About N-[2-[2-[[5-amino-6-[amino-[(4-chlorophenyl)methyl]amino]-2-propylsulfanylpyrimidin-4-yl]amino]ethoxy]ethyl]-3-[4-formyl-2-methyl-5-[[methyl-(4-methyl-2-pyridinyl)carbamothioyl]amino]thiophen-3-yl]prop-2-ynamide

N-[2-[2-[[5-amino-6-[amino-[(4-chlorophenyl)methyl]amino]-2-propylsulfanylpyrimidin-4-yl]amino]ethoxy]ethyl]-3-[4-formyl-2-methyl-5-[[methyl-(4-methyl-2-pyridinyl)carbamothioyl]amino]thiophen-3-yl]prop-2-ynamide (PubChem CID 170005432) has the molecular formula C35H41ClN10O3S3 and a molecular weight of 781.43 g/mol. Its IUPAC name is N-[2-[2-[[5-amino-6-[amino-[(4-chlorophenyl)methyl]amino]-2-propylsulfanylpyrimidin-4-yl]amino]ethoxy]ethyl]-3-[4-formyl-2-methyl-5-[[methyl-(4-methyl-2-pyridinyl)carbamothioyl]amino]thiophen-3-yl]prop-2-ynamide.

Molecular Properties

Compound NameN-[2-[2-[[5-amino-6-[amino-[(4-chlorophenyl)methyl]amino]-2-propylsulfanylpyrimidin-4-yl]amino]ethoxy]ethyl]-3-[4-formyl-2-methyl-5-[[methyl-(4-methyl-2-pyridinyl)carbamothioyl]amino]thiophen-3-yl]prop-2-ynamide
PubChem CID170005432
Molecular FormulaC35H41ClN10O3S3
Molecular Weight781.43 g/mol
Exact Mass780.22
IUPAC NameN-[2-[2-[[5-amino-6-[amino-[(4-chlorophenyl)methyl]amino]-2-propylsulfanylpyrimidin-4-yl]amino]ethoxy]ethyl]-3-[4-formyl-2-methyl-5-[[methyl-(4-methyl-2-pyridinyl)carbamothioyl]amino]thiophen-3-yl]prop-2-ynamide
SMILESCCCSc1nc(NCCOCCNC(=O)C#Cc2c(C)sc(NC(=S)N(C)c3cc(C)ccn3)c2C=O)c(N)c(N(N)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C35H41ClN10O3S3/c1-5-18-51-34-42-31(30(37)32(43-34)46(38)20-24-6-8-25(36)9-7-24)41-15-17-49-16-14-40-29(48)11-10-26-23(3)52-33(27(26)21-47)44-35(50)45(4)28-19-22(2)12-13-39-28/h6-9,12-13,19,21H,5,14-18,20,37-38H2,1-4H3,(H,40,48)(H,44,50)(H,41,42,43)
InChIKeyKPHPLEQFTHXIOM-UHFFFAOYSA-N
XLogP5.41
TPSA176.65 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.43
LogP ≤ 55.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[2-[2-[[5-amino-6-[amino-[(4-chlorophenyl)methyl]amino]-2-propylsulfanylpyrimidin-4-yl]amino]ethoxy]ethyl]-3-[4-formyl-2-methyl-5-[[methyl-(4-methyl-2-pyridinyl)carbamothioyl]amino]thiophen-3-yl]prop-2-ynamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[5-amino-6-[amino-[(4-chlorophenyl)methyl]amino]-2-propylsulfanylpyrimidin-4-yl]amino]ethoxy]ethyl]-3-[4-formyl-2-methyl-5-[[methyl-(4-methyl-2-pyridinyl)carbamothioyl]amino]thiophen-3-yl]prop-2-ynamide?
The IUPAC name of N-[2-[2-[[5-amino-6-[amino-[(4-chlorophenyl)methyl]amino]-2-propylsulfanylpyrimidin-4-yl]amino]ethoxy]ethyl]-3-[4-formyl-2-methyl-5-[[methyl-(4-methyl-2-pyridinyl)carbamothioyl]amino]thiophen-3-yl]prop-2-ynamide (CID 170005432) is N-[2-[2-[[5-amino-6-[amino-[(4-chlorophenyl)methyl]amino]-2-propylsulfanylpyrimidin-4-yl]amino]ethoxy]ethyl]-3-[4-formyl-2-methyl-5-[[methyl-(4-methyl-2-pyridinyl)carbamothioyl]amino]thiophen-3-yl]prop-2-ynamide.
What is the SMILES notation for N-[2-[2-[[5-amino-6-[amino-[(4-chlorophenyl)methyl]amino]-2-propylsulfanylpyrimidin-4-yl]amino]ethoxy]ethyl]-3-[4-formyl-2-methyl-5-[[methyl-(4-methyl-2-pyridinyl)carbamothioyl]amino]thiophen-3-yl]prop-2-ynamide?
The canonical SMILES for N-[2-[2-[[5-amino-6-[amino-[(4-chlorophenyl)methyl]amino]-2-propylsulfanylpyrimidin-4-yl]amino]ethoxy]ethyl]-3-[4-formyl-2-methyl-5-[[methyl-(4-methyl-2-pyridinyl)carbamothioyl]amino]thiophen-3-yl]prop-2-ynamide is CCCSc1nc(NCCOCCNC(=O)C#Cc2c(C)sc(NC(=S)N(C)c3cc(C)ccn3)c2C=O)c(N)c(N(N)Cc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[2-[2-[[5-amino-6-[amino-[(4-chlorophenyl)methyl]amino]-2-propylsulfanylpyrimidin-4-yl]amino]ethoxy]ethyl]-3-[4-formyl-2-methyl-5-[[methyl-(4-methyl-2-pyridinyl)carbamothioyl]amino]thiophen-3-yl]prop-2-ynamide?
The InChIKey is KPHPLEQFTHXIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClN10O3S3/c1-5-18-51-34-42-31(30(37)32(43-34)46(38)20-24-6-8-25(36)9-7-24)41-15-17-49-16-14-40-29(48)11-10-26-23(3)52-33(27(26)21-47)44-35(50)45(4)28-19-22(2)12-13-39-28/h6-9,12-13,19,21H,5,14-18,20,37-38H2,1-4H3,(H,40,48)(H,44,50)(H,41,42,43).
What are the key properties of N-[2-[2-[[5-amino-6-[amino-[(4-chlorophenyl)methyl]amino]-2-propylsulfanylpyrimidin-4-yl]amino]ethoxy]ethyl]-3-[4-formyl-2-methyl-5-[[methyl-(4-methyl-2-pyridinyl)carbamothioyl]amino]thiophen-3-yl]prop-2-ynamide?
N-[2-[2-[[5-amino-6-[amino-[(4-chlorophenyl)methyl]amino]-2-propylsulfanylpyrimidin-4-yl]amino]ethoxy]ethyl]-3-[4-formyl-2-methyl-5-[[methyl-(4-methyl-2-pyridinyl)carbamothioyl]amino]thiophen-3-yl]prop-2-ynamide has a molecular weight of 781.43 g/mol, XLogP of 5.41, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[5-amino-6-[amino-[(4-chlorophenyl)methyl]amino]-2-propylsulfanylpyrimidin-4-yl]amino]ethoxy]ethyl]-3-[4-formyl-2-methyl-5-[[methyl-(4-methyl-2-pyridinyl)carbamothioyl]amino]thiophen-3-yl]prop-2-ynamide is sourced from PubChem (CID 170005432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).