5-[(3S)-3-[2-[2-[5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]hydrazinyl]ethylamino]pyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine

C29H36Br3N13S — CID 149192490

IUPAC5-[(3S)-3-[2-[2-[5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]hydrazinyl]ethylamino]pyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine
SMILESNCCN1CCCC(c2nc3c(-c4ccsc4)cnn3c(NNCCN[C@H]3CCN(c4nc5c(Br)cnn5c(N)c4Br)C3)c2Br)C1
InChIInChI=1S/C29H36Br3N13S/c30-21-13-38-44-25(34)23(32)28(40-27(21)44)43-9-3-19(15-43)35-6-7-36-41-29-22(31)24(17-2-1-8-42(14-17)10-5-33)39-26-20(12-37-45(26)29)18-4-11-46-16-18/h4,11-13,16-17,19,35-36,41H,1-3,5-10,14-15,33-34H2/t17?,19-/m0/s1
InChIKeyXDCKKBMJDOFYGC-NNBQYGFHSA-N
MW838.48 g/mol
LogP4.29
Rot. Bonds11

About 5-[(3S)-3-[2-[2-[5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]hydrazinyl]ethylamino]pyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine

5-[(3S)-3-[2-[2-[5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]hydrazinyl]ethylamino]pyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 149192490) has the molecular formula C29H36Br3N13S and a molecular weight of 838.48 g/mol. Its IUPAC name is 5-[(3S)-3-[2-[2-[5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]hydrazinyl]ethylamino]pyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[(3S)-3-[2-[2-[5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]hydrazinyl]ethylamino]pyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID149192490
Molecular FormulaC29H36Br3N13S
Molecular Weight838.48 g/mol
Exact Mass835.05
IUPAC Name5-[(3S)-3-[2-[2-[5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]hydrazinyl]ethylamino]pyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine
SMILESNCCN1CCCC(c2nc3c(-c4ccsc4)cnn3c(NNCCN[C@H]3CCN(c4nc5c(Br)cnn5c(N)c4Br)C3)c2Br)C1
InChIInChI=1S/C29H36Br3N13S/c30-21-13-38-44-25(34)23(32)28(40-27(21)44)43-9-3-19(15-43)35-6-7-36-41-29-22(31)24(17-2-1-8-42(14-17)10-5-33)39-26-20(12-37-45(26)29)18-4-11-46-16-18/h4,11-13,16-17,19,35-36,41H,1-3,5-10,14-15,33-34H2/t17?,19-/m0/s1
InChIKeyXDCKKBMJDOFYGC-NNBQYGFHSA-N
XLogP4.29
TPSA154.99 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.48
LogP ≤ 54.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[(3S)-3-[2-[2-[5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]hydrazinyl]ethylamino]pyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Related Compounds

3-bromo-N-(pyridin-3-ylmethyl)-5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 10475216
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224366
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224565
3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 138603960
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine
CID 138604079
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine
CID 138604404
3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 145250293
6-Bromo-5-piperidin-3-yl-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 16224364
6-Bromo-3-(4-methylthiophen-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 16224557
5-[1-(2-Aminoethyl)piperidin-3-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 16224947
N-[[4-[2-bromo-4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 19975950
5-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066083

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[2-[2-[5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]hydrazinyl]ethylamino]pyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-[(3S)-3-[2-[2-[5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]hydrazinyl]ethylamino]pyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine (CID 149192490) is 5-[(3S)-3-[2-[2-[5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]hydrazinyl]ethylamino]pyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-[(3S)-3-[2-[2-[5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]hydrazinyl]ethylamino]pyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-[(3S)-3-[2-[2-[5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]hydrazinyl]ethylamino]pyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine is NCCN1CCCC(c2nc3c(-c4ccsc4)cnn3c(NNCCN[C@H]3CCN(c4nc5c(Br)cnn5c(N)c4Br)C3)c2Br)C1.
What is the InChIKey of 5-[(3S)-3-[2-[2-[5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]hydrazinyl]ethylamino]pyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is XDCKKBMJDOFYGC-NNBQYGFHSA-N. The full InChI is InChI=1S/C29H36Br3N13S/c30-21-13-38-44-25(34)23(32)28(40-27(21)44)43-9-3-19(15-43)35-6-7-36-41-29-22(31)24(17-2-1-8-42(14-17)10-5-33)39-26-20(12-37-45(26)29)18-4-11-46-16-18/h4,11-13,16-17,19,35-36,41H,1-3,5-10,14-15,33-34H2/t17?,19-/m0/s1.
What are the key properties of 5-[(3S)-3-[2-[2-[5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]hydrazinyl]ethylamino]pyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine?
5-[(3S)-3-[2-[2-[5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]hydrazinyl]ethylamino]pyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 838.48 g/mol, XLogP of 4.29, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-[2-[2-[5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]hydrazinyl]ethylamino]pyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 149192490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).