tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]ethyl]piperazine-1-carboxylate;6-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(3-morpholin-4-ylpropyl)-9H-pyrimido[4,5-b]indol-4-amine

C66H80N22O4 — CID 163757330

IUPACtert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]ethyl]piperazine-1-carboxylate;6-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(3-morpholin-4-ylpropyl)-9H-pyrimido[4,5-b]indol-4-amine
SMILESCn1cc(-c2ccc3[nH]c4ncnc(NCCCN5CCOCC5)c4c3c2)cn1.Cn1cc(-c2ccc3[nH]c4ncnc(NCCN5CCN(C(=O)OC(C)(C)C)CC5)c4c3c2)cn1.Cn1cc(-c2ccc3[nH]c4ncnc(NCCN5CCOCC5)c4c3c2)cn1
InChIInChI=1S/C25H32N8O2.C21H25N7O.C20H23N7O/c1-25(2,3)35-24(34)33-11-9-32(10-12-33)8-7-26-22-21-19-13-17(18-14-29-31(4)15-18)5-6-20(19)30-23(21)28-16-27-22;1-27-13-16(12-25-27)15-3-4-18-17(11-15)19-20(23-14-24-21(19)26-18)22-5-2-6-28-7-9-29-10-8-28;1-26-12-15(11-24-26)14-2-3-17-16(10-14)18-19(22-13-23-20(18)25-17)21-4-5-27-6-8-28-9-7-27/h5-6,13-16H,7-12H2,1-4H3,(H2,26,27,28,30);3-4,11-14H,2,5-10H2,1H3,(H2,22,23,24,26);2-3,10-13H,4-9H2,1H3,(H2,21,22,23,25)
InChIKeyLVEWIAHNLLGFMJ-UHFFFAOYSA-N
MW1245.52 g/mol
LogP8.38
Rot. Bonds16

About tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]ethyl]piperazine-1-carboxylate;6-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(3-morpholin-4-ylpropyl)-9H-pyrimido[4,5-b]indol-4-amine

tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]ethyl]piperazine-1-carboxylate;6-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(3-morpholin-4-ylpropyl)-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 163757330) has the molecular formula C66H80N22O4 and a molecular weight of 1245.52 g/mol. Its IUPAC name is tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]ethyl]piperazine-1-carboxylate;6-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(3-morpholin-4-ylpropyl)-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound Nametert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]ethyl]piperazine-1-carboxylate;6-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(3-morpholin-4-ylpropyl)-9H-pyrimido[4,5-b]indol-4-amine
PubChem CID163757330
Molecular FormulaC66H80N22O4
Molecular Weight1245.52 g/mol
Exact Mass1244.67
IUPAC Nametert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]ethyl]piperazine-1-carboxylate;6-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(3-morpholin-4-ylpropyl)-9H-pyrimido[4,5-b]indol-4-amine
SMILESCn1cc(-c2ccc3[nH]c4ncnc(NCCCN5CCOCC5)c4c3c2)cn1.Cn1cc(-c2ccc3[nH]c4ncnc(NCCN5CCN(C(=O)OC(C)(C)C)CC5)c4c3c2)cn1.Cn1cc(-c2ccc3[nH]c4ncnc(NCCN5CCOCC5)c4c3c2)cn1
InChIInChI=1S/C25H32N8O2.C21H25N7O.C20H23N7O/c1-25(2,3)35-24(34)33-11-9-32(10-12-33)8-7-26-22-21-19-13-17(18-14-29-31(4)15-18)5-6-20(19)30-23(21)28-16-27-22;1-27-13-16(12-25-27)15-3-4-18-17(11-15)19-20(23-14-24-21(19)26-18)22-5-2-6-28-7-9-29-10-8-28;1-26-12-15(11-24-26)14-2-3-17-16(10-14)18-19(22-13-23-20(18)25-17)21-4-5-27-6-8-28-9-7-27/h5-6,13-16H,7-12H2,1-4H3,(H2,26,27,28,30);3-4,11-14H,2,5-10H2,1H3,(H2,22,23,24,26);2-3,10-13H,4-9H2,1H3,(H2,21,22,23,25)
InChIKeyLVEWIAHNLLGFMJ-UHFFFAOYSA-N
XLogP8.38
TPSA271.98 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001245.52
LogP ≤ 58.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]ethyl]piperazine-1-carboxylate;6-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(3-morpholin-4-ylpropyl)-9H-pyrimido[4,5-b]indol-4-amine with MolForge

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Launch Full Analysis

Related Compounds

4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-yl]morpholine
CID 25229526
4-[3-(4-N,N-Dimethylcarbamylaminophenyl)-1-ethyl-1H-pyrazol-4-yl]-2-[3-(N-morpholinylmethyl)phenyl]-1H-pyrrolo[2,3-b]-pyridine
CID 24815965
1-[4-[1-ethyl-4-[2-[(2-morpholin-4-ylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
CID 46237143
1-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
CID 46888685
1-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
CID 46888686
4-[3-(4-N-Ethylcarbamylaminophenyl)-1-ethyl-1H-pyrazol-4-yl]-2-[3-(N-morpholinylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 46888772
1-ethyl-3-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea
CID 46888773
4-[3-(4-N,N-Dimethylcarbamylaminophenyl)-1-ethyl-1H-pyrazol-4-yl]-2-[4-(N-morpholinylmethyl)phenyl]-1H-pyrrolo[2,3-b]-pyridine
CID 46888774
8-[5-(1-methylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 156409244
US10071079, Example 85
CID 132271986
US10071079, Example 929
CID 132272762
US10071079, Example 931
CID 132272765

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]ethyl]piperazine-1-carboxylate;6-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(3-morpholin-4-ylpropyl)-9H-pyrimido[4,5-b]indol-4-amine?
The IUPAC name of tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]ethyl]piperazine-1-carboxylate;6-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(3-morpholin-4-ylpropyl)-9H-pyrimido[4,5-b]indol-4-amine (CID 163757330) is tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]ethyl]piperazine-1-carboxylate;6-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(3-morpholin-4-ylpropyl)-9H-pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]ethyl]piperazine-1-carboxylate;6-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(3-morpholin-4-ylpropyl)-9H-pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]ethyl]piperazine-1-carboxylate;6-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(3-morpholin-4-ylpropyl)-9H-pyrimido[4,5-b]indol-4-amine is Cn1cc(-c2ccc3[nH]c4ncnc(NCCCN5CCOCC5)c4c3c2)cn1.Cn1cc(-c2ccc3[nH]c4ncnc(NCCN5CCN(C(=O)OC(C)(C)C)CC5)c4c3c2)cn1.Cn1cc(-c2ccc3[nH]c4ncnc(NCCN5CCOCC5)c4c3c2)cn1.
What is the InChIKey of tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]ethyl]piperazine-1-carboxylate;6-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(3-morpholin-4-ylpropyl)-9H-pyrimido[4,5-b]indol-4-amine?
The InChIKey is LVEWIAHNLLGFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O2.C21H25N7O.C20H23N7O/c1-25(2,3)35-24(34)33-11-9-32(10-12-33)8-7-26-22-21-19-13-17(18-14-29-31(4)15-18)5-6-20(19)30-23(21)28-16-27-22;1-27-13-16(12-25-27)15-3-4-18-17(11-15)19-20(23-14-24-21(19)26-18)22-5-2-6-28-7-9-29-10-8-28;1-26-12-15(11-24-26)14-2-3-17-16(10-14)18-19(22-13-23-20(18)25-17)21-4-5-27-6-8-28-9-7-27/h5-6,13-16H,7-12H2,1-4H3,(H2,26,27,28,30);3-4,11-14H,2,5-10H2,1H3,(H2,22,23,24,26);2-3,10-13H,4-9H2,1H3,(H2,21,22,23,25).
What are the key properties of tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]ethyl]piperazine-1-carboxylate;6-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(3-morpholin-4-ylpropyl)-9H-pyrimido[4,5-b]indol-4-amine?
tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]ethyl]piperazine-1-carboxylate;6-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(3-morpholin-4-ylpropyl)-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 1245.52 g/mol, XLogP of 8.38, 16 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]ethyl]piperazine-1-carboxylate;6-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(3-morpholin-4-ylpropyl)-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 163757330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).