tert-butyl 4-[2-[(6-bromo-9H-indeno[2,1-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-indeno[2,1-d]pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate

C48H61BrN12O4 — CID 163973422

IUPACtert-butyl 4-[2-[(6-bromo-9H-indeno[2,1-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-indeno[2,1-d]pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNc2ncnc3c2-c2cc(Br)ccc2C3)CC1.Cn1cc(-c2ccc3c(c2)-c2c(ncnc2NCCN2CCN(C(=O)OC(C)(C)C)CC2)C3)cn1
InChIInChI=1S/C26H33N7O2.C22H28BrN5O2/c1-26(2,3)35-25(34)33-11-9-32(10-12-33)8-7-27-24-23-21-13-18(20-15-30-31(4)16-20)5-6-19(21)14-22(23)28-17-29-24;1-22(2,3)30-21(29)28-10-8-27(9-11-28)7-6-24-20-19-17-13-16(23)5-4-15(17)12-18(19)25-14-26-20/h5-6,13,15-17H,7-12,14H2,1-4H3,(H,27,28,29);4-5,13-14H,6-12H2,1-3H3,(H,24,25,26)
InChIKeySRZZOYWNEXMAHX-UHFFFAOYSA-N
MW950.00 g/mol
LogP7.19
Rot. Bonds9

About tert-butyl 4-[2-[(6-bromo-9H-indeno[2,1-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-indeno[2,1-d]pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(6-bromo-9H-indeno[2,1-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-indeno[2,1-d]pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 163973422) has the molecular formula C48H61BrN12O4 and a molecular weight of 950.00 g/mol. Its IUPAC name is tert-butyl 4-[2-[(6-bromo-9H-indeno[2,1-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-indeno[2,1-d]pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(6-bromo-9H-indeno[2,1-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-indeno[2,1-d]pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate
PubChem CID163973422
Molecular FormulaC48H61BrN12O4
Molecular Weight950.00 g/mol
Exact Mass948.41
IUPAC Nametert-butyl 4-[2-[(6-bromo-9H-indeno[2,1-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-indeno[2,1-d]pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNc2ncnc3c2-c2cc(Br)ccc2C3)CC1.Cn1cc(-c2ccc3c(c2)-c2c(ncnc2NCCN2CCN(C(=O)OC(C)(C)C)CC2)C3)cn1
InChIInChI=1S/C26H33N7O2.C22H28BrN5O2/c1-26(2,3)35-25(34)33-11-9-32(10-12-33)8-7-27-24-23-21-13-18(20-15-30-31(4)16-20)5-6-19(21)14-22(23)28-17-29-24;1-22(2,3)30-21(29)28-10-8-27(9-11-28)7-6-24-20-19-17-13-16(23)5-4-15(17)12-18(19)25-14-26-20/h5-6,13,15-17H,7-12,14H2,1-4H3,(H,27,28,29);4-5,13-14H,6-12H2,1-3H3,(H,24,25,26)
InChIKeySRZZOYWNEXMAHX-UHFFFAOYSA-N
XLogP7.19
TPSA159.00 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.00
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 4-[2-[(6-bromo-9H-indeno[2,1-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-indeno[2,1-d]pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-indeno[2,1-d]pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate
CID 163439512
tert-butyl 4-[2-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate
CID 153291318
1-[4-[2-[(6-bromoquinazolin-4-yl)amino]ethyl]piperazin-1-yl]ethanone
CID 87021064
tert-butyl 4-[4-(6-bromonaphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172868843
tert-butyl 4-[2-[[5-bromo-2-[(4-chlorophenyl)carbamoyl]-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxylate
CID 146921174
tert-butyl 4-[2-[(5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]piperazine-1-carboxylate
CID 66749627
tert-butyl 4-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 134512059
tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate
CID 91759017
tert-butyl 4-[4-amino-5-methyl-2-(1-methylpyrazol-4-yl)phenyl]piperazine-1-carboxylate
CID 165124623
tert-butyl 4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate
CID 123919439
tert-butyl 4-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172877641
tert-butyl 2-(4-bromo-2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 118174453

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(6-bromo-9H-indeno[2,1-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-indeno[2,1-d]pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(6-bromo-9H-indeno[2,1-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-indeno[2,1-d]pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate (CID 163973422) is tert-butyl 4-[2-[(6-bromo-9H-indeno[2,1-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-indeno[2,1-d]pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(6-bromo-9H-indeno[2,1-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-indeno[2,1-d]pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(6-bromo-9H-indeno[2,1-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-indeno[2,1-d]pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNc2ncnc3c2-c2cc(Br)ccc2C3)CC1.Cn1cc(-c2ccc3c(c2)-c2c(ncnc2NCCN2CCN(C(=O)OC(C)(C)C)CC2)C3)cn1.
What is the InChIKey of tert-butyl 4-[2-[(6-bromo-9H-indeno[2,1-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-indeno[2,1-d]pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is SRZZOYWNEXMAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2.C22H28BrN5O2/c1-26(2,3)35-25(34)33-11-9-32(10-12-33)8-7-27-24-23-21-13-18(20-15-30-31(4)16-20)5-6-19(21)14-22(23)28-17-29-24;1-22(2,3)30-21(29)28-10-8-27(9-11-28)7-6-24-20-19-17-13-16(23)5-4-15(17)12-18(19)25-14-26-20/h5-6,13,15-17H,7-12,14H2,1-4H3,(H,27,28,29);4-5,13-14H,6-12H2,1-3H3,(H,24,25,26).
What are the key properties of tert-butyl 4-[2-[(6-bromo-9H-indeno[2,1-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-indeno[2,1-d]pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(6-bromo-9H-indeno[2,1-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-indeno[2,1-d]pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 950.00 g/mol, XLogP of 7.19, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(6-bromo-9H-indeno[2,1-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[6-(1-methylpyrazol-4-yl)-9H-indeno[2,1-d]pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 163973422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).