2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-methoxy-N-methylacetamide;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid);bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-1-thiophen-2-ylethanone) — IUPAC name, SMILES, InChIKey & properties

Name: 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-methoxy-N-methylacetamide;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid);bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-1-thiophen-2-ylethanone) — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-methoxy-N-methylacetamide;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid);bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-1-thiophen-2-ylethanone)

2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-methoxy-N-methylacetamide;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid);bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-1-thiophen-2-ylethanone) (PubChem CID 160678714) has the molecular formula C127H123Br5N26O8S2 and a molecular weight of 2605.21 g/mol. Its IUPAC name is 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-methoxy-N-methylacetamide;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid);bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-1-thiophen-2-ylethanone).

Molecular Properties

Compound Name	2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-methoxy-N-methylacetamide;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid);bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-1-thiophen-2-ylethanone)
PubChem CID	160678714
Molecular Formula	C127H123Br5N26O8S2
Molecular Weight	2605.21 g/mol
Exact Mass	2598.54
IUPAC Name	2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-methoxy-N-methylacetamide;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid);bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-1-thiophen-2-ylethanone)
SMILES	CC(C(=O)O)C1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.CC(C(=O)O)C1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.CON(C)C(=O)CC1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.Nc1c(Br)c(C2CCC(CC(=O)c3cccs3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(C2CCC(CC(=O)c3cccs3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChI	InChI=1S/2C27H24BrN5OS.C25H27BrN6O2.2C24H24BrN5O2/c228-24-25(17-9-7-16(8-10-17)12-22(34)23-6-3-11-35-23)32-27-20(15-31-33(27)26(24)29)19-13-18-4-1-2-5-21(18)30-14-19;1-31(34-2)21(33)11-15-7-9-16(10-8-15)23-22(26)24(27)32-25(30-23)19(14-29-32)18-12-17-5-3-4-6-20(17)28-13-18;21-13(24(31)32)14-6-8-15(9-7-14)21-20(25)22(26)30-23(29-21)18(12-28-30)17-10-16-4-2-3-5-19(16)27-11-17/h21-6,11,13-17H,7-10,12,29H2;3-6,12-16H,7-11,27H2,1-2H3;22-5,10-15H,6-9,26H2,1H3,(H,31,32)
InChIKey	RNVZUYFZDPYLDO-UHFFFAOYSA-N
XLogP	29.34
TPSA	483.78 Å²
H-Bond Donors	7
H-Bond Acceptors	33
Rotatable Bonds	23
Heavy Atoms	168
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2605.21
LogP ≤ 5	29.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-methoxy-N-methylacetamide;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid);bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-1-thiophen-2-ylethanone) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-methoxy-N-methylacetamide;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid);bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-1-thiophen-2-ylethanone)?

The IUPAC name of 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-methoxy-N-methylacetamide;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid);bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-1-thiophen-2-ylethanone) (CID 160678714) is 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-methoxy-N-methylacetamide;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid);bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-1-thiophen-2-ylethanone).

What is the SMILES notation for 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-methoxy-N-methylacetamide;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid);bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-1-thiophen-2-ylethanone)?

The canonical SMILES for 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-methoxy-N-methylacetamide;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid);bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-1-thiophen-2-ylethanone) is CC(C(=O)O)C1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.CC(C(=O)O)C1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.CON(C)C(=O)CC1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.Nc1c(Br)c(C2CCC(CC(=O)c3cccs3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(C2CCC(CC(=O)c3cccs3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.

What is the InChIKey of 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-methoxy-N-methylacetamide;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid);bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-1-thiophen-2-ylethanone)?

The InChIKey is RNVZUYFZDPYLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H24BrN5OS.C25H27BrN6O2.2C24H24BrN5O2/c2*28-24-25(17-9-7-16(8-10-17)12-22(34)23-6-3-11-35-23)32-27-20(15-31-33(27)26(24)29)19-13-18-4-1-2-5-21(18)30-14-19;1-31(34-2)21(33)11-15-7-9-16(10-8-15)23-22(26)24(27)32-25(30-23)19(14-29-32)18-12-17-5-3-4-6-20(17)28-13-18;2*1-13(24(31)32)14-6-8-15(9-7-14)21-20(25)22(26)30-23(29-21)18(12-28-30)17-10-16-4-2-3-5-19(16)27-11-17/h2*1-6,11,13-17H,7-10,12,29H2;3-6,12-16H,7-11,27H2,1-2H3;2*2-5,10-15H,6-9,26H2,1H3,(H,31,32).

What are the key properties of 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-methoxy-N-methylacetamide;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid);bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-1-thiophen-2-ylethanone)?

Where does this data come from?

All data for 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-methoxy-N-methylacetamide;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid);bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-1-thiophen-2-ylethanone) is sourced from PubChem (CID 160678714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).