1-[3-[[5-bromo-2-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C19H27BrN8O — CID 155270021

IUPAC1-[3-[[5-bromo-2-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCc1nn(C2CCNC2)cc1Nc1ncc(Br)c(NCCCN2CCCC2=O)n1
InChIInChI=1S/C19H27BrN8O/c1-13-16(12-28(26-13)14-5-7-21-10-14)24-19-23-11-15(20)18(25-19)22-6-3-9-27-8-2-4-17(27)29/h11-12,14,21H,2-10H2,1H3,(H2,22,23,24,25)
InChIKeyQDTCLTZCEISCCB-UHFFFAOYSA-N
MW463.38 g/mol
LogP2.45
Rot. Bonds8

About 1-[3-[[5-bromo-2-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[5-bromo-2-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 155270021) has the molecular formula C19H27BrN8O and a molecular weight of 463.38 g/mol. Its IUPAC name is 1-[3-[[5-bromo-2-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[5-bromo-2-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID155270021
Molecular FormulaC19H27BrN8O
Molecular Weight463.38 g/mol
Exact Mass462.15
IUPAC Name1-[3-[[5-bromo-2-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCc1nn(C2CCNC2)cc1Nc1ncc(Br)c(NCCCN2CCCC2=O)n1
InChIInChI=1S/C19H27BrN8O/c1-13-16(12-28(26-13)14-5-7-21-10-14)24-19-23-11-15(20)18(25-19)22-6-3-9-27-8-2-4-17(27)29/h11-12,14,21H,2-10H2,1H3,(H2,22,23,24,25)
InChIKeyQDTCLTZCEISCCB-UHFFFAOYSA-N
XLogP2.45
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-bromo-2-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[5-bromo-2-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 155270021) is 1-[3-[[5-bromo-2-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[5-bromo-2-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[5-bromo-2-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is Cc1nn(C2CCNC2)cc1Nc1ncc(Br)c(NCCCN2CCCC2=O)n1.
What is the InChIKey of 1-[3-[[5-bromo-2-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is QDTCLTZCEISCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN8O/c1-13-16(12-28(26-13)14-5-7-21-10-14)24-19-23-11-15(20)18(25-19)22-6-3-9-27-8-2-4-17(27)29/h11-12,14,21H,2-10H2,1H3,(H2,22,23,24,25).
What are the key properties of 1-[3-[[5-bromo-2-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[5-bromo-2-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 463.38 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-bromo-2-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 155270021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).