[2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C20H19BrFN5OS — CID 67089742

IUPAC[2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCCC2CNc2ncc(Br)cn2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C20H19BrFN5OS/c1-12-26-17(18(29-12)13-4-6-15(22)7-5-13)19(28)27-8-2-3-16(27)11-25-20-23-9-14(21)10-24-20/h4-7,9-10,16H,2-3,8,11H2,1H3,(H,23,24,25)
InChIKeyDTPKXQRGGKTBPV-UHFFFAOYSA-N
MW476.38 g/mol
LogP4.53
Rot. Bonds5

About [2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 67089742) has the molecular formula C20H19BrFN5OS and a molecular weight of 476.38 g/mol. Its IUPAC name is [2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID67089742
Molecular FormulaC20H19BrFN5OS
Molecular Weight476.38 g/mol
Exact Mass475.05
IUPAC Name[2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCCC2CNc2ncc(Br)cn2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C20H19BrFN5OS/c1-12-26-17(18(29-12)13-4-6-15(22)7-5-13)19(28)27-8-2-3-16(27)11-25-20-23-9-14(21)10-24-20/h4-7,9-10,16H,2-3,8,11H2,1H3,(H,23,24,25)
InChIKeyDTPKXQRGGKTBPV-UHFFFAOYSA-N
XLogP4.53
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 67089742) is [2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CCCC2CNc2ncc(Br)cn2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is DTPKXQRGGKTBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN5OS/c1-12-26-17(18(29-12)13-4-6-15(22)7-5-13)19(28)27-8-2-3-16(27)11-25-20-23-9-14(21)10-24-20/h4-7,9-10,16H,2-3,8,11H2,1H3,(H,23,24,25).
What are the key properties of [2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 476.38 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 67089742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).