N-[2-[4-[2-[2-[amino-[(Z)-2-amino-3-[5-amino-4-[amino-[(4-chlorophenyl)methyl]amino]-6-(2-aminoethylamino)pyrimidin-2-yl]sulfanylprop-1-enyl]amino]ethoxy]ethoxy]phenoxy]phenyl]-4-(formamidomethyl)benzamide

C41H49ClN12O5S — CID 170004469

IUPACN-[2-[4-[2-[2-[amino-[(Z)-2-amino-3-[5-amino-4-[amino-[(4-chlorophenyl)methyl]amino]-6-(2-aminoethylamino)pyrimidin-2-yl]sulfanylprop-1-enyl]amino]ethoxy]ethoxy]phenoxy]phenyl]-4-(formamidomethyl)benzamide
SMILESNCCNc1nc(SC/C(N)=C/N(N)CCOCCOc2ccc(Oc3ccccc3NC(=O)c3ccc(CNC=O)cc3)cc2)nc(N(N)Cc2ccc(Cl)cc2)c1N
InChIInChI=1S/C41H49ClN12O5S/c42-31-11-7-29(8-12-31)24-54(47)39-37(45)38(49-18-17-43)51-41(52-39)60-26-32(44)25-53(46)19-20-57-21-22-58-33-13-15-34(16-14-33)59-36-4-2-1-3-35(36)50-40(56)30-9-5-28(6-10-30)23-48-27-55/h1-16,25,27H,17-24,26,43-47H2,(H,48,55)(H,50,56)(H,49,51,52)/b32-25-
InChIKeySBJDPYLEHFXPMK-MKCFTUBBSA-N
MW857.44 g/mol
LogP4.42
Rot. Bonds24

About N-[2-[4-[2-[2-[amino-[(Z)-2-amino-3-[5-amino-4-[amino-[(4-chlorophenyl)methyl]amino]-6-(2-aminoethylamino)pyrimidin-2-yl]sulfanylprop-1-enyl]amino]ethoxy]ethoxy]phenoxy]phenyl]-4-(formamidomethyl)benzamide

N-[2-[4-[2-[2-[amino-[(Z)-2-amino-3-[5-amino-4-[amino-[(4-chlorophenyl)methyl]amino]-6-(2-aminoethylamino)pyrimidin-2-yl]sulfanylprop-1-enyl]amino]ethoxy]ethoxy]phenoxy]phenyl]-4-(formamidomethyl)benzamide (PubChem CID 170004469) has the molecular formula C41H49ClN12O5S and a molecular weight of 857.44 g/mol. Its IUPAC name is N-[2-[4-[2-[2-[amino-[(Z)-2-amino-3-[5-amino-4-[amino-[(4-chlorophenyl)methyl]amino]-6-(2-aminoethylamino)pyrimidin-2-yl]sulfanylprop-1-enyl]amino]ethoxy]ethoxy]phenoxy]phenyl]-4-(formamidomethyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-[2-[2-[amino-[(Z)-2-amino-3-[5-amino-4-[amino-[(4-chlorophenyl)methyl]amino]-6-(2-aminoethylamino)pyrimidin-2-yl]sulfanylprop-1-enyl]amino]ethoxy]ethoxy]phenoxy]phenyl]-4-(formamidomethyl)benzamide
PubChem CID170004469
Molecular FormulaC41H49ClN12O5S
Molecular Weight857.44 g/mol
Exact Mass856.34
IUPAC NameN-[2-[4-[2-[2-[amino-[(Z)-2-amino-3-[5-amino-4-[amino-[(4-chlorophenyl)methyl]amino]-6-(2-aminoethylamino)pyrimidin-2-yl]sulfanylprop-1-enyl]amino]ethoxy]ethoxy]phenoxy]phenyl]-4-(formamidomethyl)benzamide
SMILESNCCNc1nc(SC/C(N)=C/N(N)CCOCCOc2ccc(Oc3ccccc3NC(=O)c3ccc(CNC=O)cc3)cc2)nc(N(N)Cc2ccc(Cl)cc2)c1N
InChIInChI=1S/C41H49ClN12O5S/c42-31-11-7-29(8-12-31)24-54(47)39-37(45)38(49-18-17-43)51-41(52-39)60-26-32(44)25-53(46)19-20-57-21-22-58-33-13-15-34(16-14-33)59-36-4-2-1-3-35(36)50-40(56)30-9-5-28(6-10-30)23-48-27-55/h1-16,25,27H,17-24,26,43-47H2,(H,48,55)(H,50,56)(H,49,51,52)/b32-25-
InChIKeySBJDPYLEHFXPMK-MKCFTUBBSA-N
XLogP4.42
TPSA260.28 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.44
LogP ≤ 54.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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'}

Analyze N-[2-[4-[2-[2-[amino-[(Z)-2-amino-3-[5-amino-4-[amino-[(4-chlorophenyl)methyl]amino]-6-(2-aminoethylamino)pyrimidin-2-yl]sulfanylprop-1-enyl]amino]ethoxy]ethoxy]phenoxy]phenyl]-4-(formamidomethyl)benzamide with MolForge

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Related Compounds

2-[(4-chlorophenyl)methylamino]-N-(2-phenoxyphenyl)acetamide
CID 108998186
1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylethanone
CID 4548502
3-[(4-chlorophenyl)methylamino]-N-(2-phenoxyphenyl)propanamide
CID 109021922
N-(2-aminophenyl)-4-[2-[[5-[(benzylamino)methyl]-1-benzofuran-2-yl]-formylamino]ethoxy]benzamide
CID 87554535
4-(acetamidomethyl)-N-(2-phenoxyphenyl)benzamide
CID 17417945
2-[(4-chlorophenyl)methylamino]-N-(2-methoxyphenyl)pyrimidine-5-carboxamide
CID 109257738
N-[2-(2-phenoxyethoxy)phenyl]-4-phenylbenzamide
CID 17130808
6-chloro-N-[2-(4-ethoxyphenoxy)phenyl]pyridine-3-carboxamide
CID 26243696
4-tert-butyl-N-(2-phenoxyphenyl)benzamide
CID 903986
N-[2-(4-ethoxyphenoxy)phenyl]-4-methylbenzamide
CID 7925397
N-(2-aminophenyl)-4-[[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]methyl]benzamide;2-chloro-4,6-dimethyl-1,3,5-triazine;4,6-dimethyl-N-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;(4-methylphenyl)methanamine;hydrochloride
CID 158664905
N-(5-chloro-2-phenoxyphenyl)-4-prop-2-enoxybenzamide
CID 9172914

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[2-[amino-[(Z)-2-amino-3-[5-amino-4-[amino-[(4-chlorophenyl)methyl]amino]-6-(2-aminoethylamino)pyrimidin-2-yl]sulfanylprop-1-enyl]amino]ethoxy]ethoxy]phenoxy]phenyl]-4-(formamidomethyl)benzamide?
The IUPAC name of N-[2-[4-[2-[2-[amino-[(Z)-2-amino-3-[5-amino-4-[amino-[(4-chlorophenyl)methyl]amino]-6-(2-aminoethylamino)pyrimidin-2-yl]sulfanylprop-1-enyl]amino]ethoxy]ethoxy]phenoxy]phenyl]-4-(formamidomethyl)benzamide (CID 170004469) is N-[2-[4-[2-[2-[amino-[(Z)-2-amino-3-[5-amino-4-[amino-[(4-chlorophenyl)methyl]amino]-6-(2-aminoethylamino)pyrimidin-2-yl]sulfanylprop-1-enyl]amino]ethoxy]ethoxy]phenoxy]phenyl]-4-(formamidomethyl)benzamide.
What is the SMILES notation for N-[2-[4-[2-[2-[amino-[(Z)-2-amino-3-[5-amino-4-[amino-[(4-chlorophenyl)methyl]amino]-6-(2-aminoethylamino)pyrimidin-2-yl]sulfanylprop-1-enyl]amino]ethoxy]ethoxy]phenoxy]phenyl]-4-(formamidomethyl)benzamide?
The canonical SMILES for N-[2-[4-[2-[2-[amino-[(Z)-2-amino-3-[5-amino-4-[amino-[(4-chlorophenyl)methyl]amino]-6-(2-aminoethylamino)pyrimidin-2-yl]sulfanylprop-1-enyl]amino]ethoxy]ethoxy]phenoxy]phenyl]-4-(formamidomethyl)benzamide is NCCNc1nc(SC/C(N)=C/N(N)CCOCCOc2ccc(Oc3ccccc3NC(=O)c3ccc(CNC=O)cc3)cc2)nc(N(N)Cc2ccc(Cl)cc2)c1N.
What is the InChIKey of N-[2-[4-[2-[2-[amino-[(Z)-2-amino-3-[5-amino-4-[amino-[(4-chlorophenyl)methyl]amino]-6-(2-aminoethylamino)pyrimidin-2-yl]sulfanylprop-1-enyl]amino]ethoxy]ethoxy]phenoxy]phenyl]-4-(formamidomethyl)benzamide?
The InChIKey is SBJDPYLEHFXPMK-MKCFTUBBSA-N. The full InChI is InChI=1S/C41H49ClN12O5S/c42-31-11-7-29(8-12-31)24-54(47)39-37(45)38(49-18-17-43)51-41(52-39)60-26-32(44)25-53(46)19-20-57-21-22-58-33-13-15-34(16-14-33)59-36-4-2-1-3-35(36)50-40(56)30-9-5-28(6-10-30)23-48-27-55/h1-16,25,27H,17-24,26,43-47H2,(H,48,55)(H,50,56)(H,49,51,52)/b32-25-.
What are the key properties of N-[2-[4-[2-[2-[amino-[(Z)-2-amino-3-[5-amino-4-[amino-[(4-chlorophenyl)methyl]amino]-6-(2-aminoethylamino)pyrimidin-2-yl]sulfanylprop-1-enyl]amino]ethoxy]ethoxy]phenoxy]phenyl]-4-(formamidomethyl)benzamide?
N-[2-[4-[2-[2-[amino-[(Z)-2-amino-3-[5-amino-4-[amino-[(4-chlorophenyl)methyl]amino]-6-(2-aminoethylamino)pyrimidin-2-yl]sulfanylprop-1-enyl]amino]ethoxy]ethoxy]phenoxy]phenyl]-4-(formamidomethyl)benzamide has a molecular weight of 857.44 g/mol, XLogP of 4.42, 24 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[2-[amino-[(Z)-2-amino-3-[5-amino-4-[amino-[(4-chlorophenyl)methyl]amino]-6-(2-aminoethylamino)pyrimidin-2-yl]sulfanylprop-1-enyl]amino]ethoxy]ethoxy]phenoxy]phenyl]-4-(formamidomethyl)benzamide is sourced from PubChem (CID 170004469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).