1-[4-[2-[(3R)-3-[[5-chloro-4-[5-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]prop-2-en-1-one

C43H48Cl2N12O — CID 167285321

IUPAC1-[4-[2-[(3R)-3-[[5-chloro-4-[5-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CCN2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccc(C6CCC(Nc7ncc(Cl)c(-c8c[nH]c9ccccc89)n7)CN6)cc45)n3)C2)CC1
InChIInChI=1S/C43H48Cl2N12O/c1-2-39(58)57-18-16-55(17-19-57)14-15-56-13-5-6-29(26-56)52-43-50-25-35(45)41(54-43)33-23-48-38-11-9-27(20-31(33)38)36-12-10-28(21-46-36)51-42-49-24-34(44)40(53-42)32-22-47-37-8-4-3-7-30(32)37/h2-4,7-9,11,20,22-25,28-29,36,46-48H,1,5-6,10,12-19,21,26H2,(H,49,51,53)(H,50,52,54)/t28?,29-,36?/m1/s1
InChIKeyOCIWZRBFJUHHGC-ZGWDPMNWSA-N
MW819.85 g/mol
LogP6.98
Rot. Bonds11

About 1-[4-[2-[(3R)-3-[[5-chloro-4-[5-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[(3R)-3-[[5-chloro-4-[5-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 167285321) has the molecular formula C43H48Cl2N12O and a molecular weight of 819.85 g/mol. Its IUPAC name is 1-[4-[2-[(3R)-3-[[5-chloro-4-[5-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-[(3R)-3-[[5-chloro-4-[5-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID167285321
Molecular FormulaC43H48Cl2N12O
Molecular Weight819.85 g/mol
Exact Mass818.35
IUPAC Name1-[4-[2-[(3R)-3-[[5-chloro-4-[5-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CCN2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccc(C6CCC(Nc7ncc(Cl)c(-c8c[nH]c9ccccc89)n7)CN6)cc45)n3)C2)CC1
InChIInChI=1S/C43H48Cl2N12O/c1-2-39(58)57-18-16-55(17-19-57)14-15-56-13-5-6-29(26-56)52-43-50-25-35(45)41(54-43)33-23-48-38-11-9-27(20-31(33)38)36-12-10-28(21-46-36)51-42-49-24-34(44)40(53-42)32-22-47-37-8-4-3-7-30(32)37/h2-4,7-9,11,20,22-25,28-29,36,46-48H,1,5-6,10,12-19,21,26H2,(H,49,51,53)(H,50,52,54)/t28?,29-,36?/m1/s1
InChIKeyOCIWZRBFJUHHGC-ZGWDPMNWSA-N
XLogP6.98
TPSA146.02 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.85
LogP ≤ 56.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[(3R)-3-[[5-chloro-4-[5-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 158181620
1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 129306582
1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 129306581
1-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]piperidin-1-yl]prop-2-en-1-one
CID 129279037
N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]prop-2-enamide
CID 135255563
N-[(3R)-1-(3-bromopropyl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 169103488
(5-amino-2-pyridinyl)-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 134543406
[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamic acid
CID 129279240
(E)-1-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 118417946
N-[(3S)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidin-3-yl]prop-2-enamide
CID 135255743
4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
CID 118417746
tert-butyl 4-[[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 169103367

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(3R)-3-[[5-chloro-4-[5-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-[(3R)-3-[[5-chloro-4-[5-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]prop-2-en-1-one (CID 167285321) is 1-[4-[2-[(3R)-3-[[5-chloro-4-[5-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-[(3R)-3-[[5-chloro-4-[5-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-[(3R)-3-[[5-chloro-4-[5-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CCN2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccc(C6CCC(Nc7ncc(Cl)c(-c8c[nH]c9ccccc89)n7)CN6)cc45)n3)C2)CC1.
What is the InChIKey of 1-[4-[2-[(3R)-3-[[5-chloro-4-[5-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is OCIWZRBFJUHHGC-ZGWDPMNWSA-N. The full InChI is InChI=1S/C43H48Cl2N12O/c1-2-39(58)57-18-16-55(17-19-57)14-15-56-13-5-6-29(26-56)52-43-50-25-35(45)41(54-43)33-23-48-38-11-9-27(20-31(33)38)36-12-10-28(21-46-36)51-42-49-24-34(44)40(53-42)32-22-47-37-8-4-3-7-30(32)37/h2-4,7-9,11,20,22-25,28-29,36,46-48H,1,5-6,10,12-19,21,26H2,(H,49,51,53)(H,50,52,54)/t28?,29-,36?/m1/s1.
What are the key properties of 1-[4-[2-[(3R)-3-[[5-chloro-4-[5-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[2-[(3R)-3-[[5-chloro-4-[5-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 819.85 g/mol, XLogP of 6.98, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(3R)-3-[[5-chloro-4-[5-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167285321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).