4-[[2-(4-bromoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

C26H31BrN6O — CID 118439827

IUPAC4-[[2-(4-bromoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Nc3ccc(Br)cc3)ncc2-c2ccc(CN3CCCC3)cn2)CC1
InChIInChI=1S/C26H31BrN6O/c27-19-4-6-21(7-5-19)31-26-29-16-23(25(32-26)30-20-8-10-22(34)11-9-20)24-12-3-18(15-28-24)17-33-13-1-2-14-33/h3-7,12,15-16,20,22,34H,1-2,8-11,13-14,17H2,(H2,29,30,31,32)
InChIKeyUIKRXGNEQUHBIX-UHFFFAOYSA-N
MW523.48 g/mol
LogP5.36
Rot. Bonds7

About 4-[[2-(4-bromoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[2-(4-bromoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 118439827) has the molecular formula C26H31BrN6O and a molecular weight of 523.48 g/mol. Its IUPAC name is 4-[[2-(4-bromoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-(4-bromoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID118439827
Molecular FormulaC26H31BrN6O
Molecular Weight523.48 g/mol
Exact Mass522.17
IUPAC Name4-[[2-(4-bromoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Nc3ccc(Br)cc3)ncc2-c2ccc(CN3CCCC3)cn2)CC1
InChIInChI=1S/C26H31BrN6O/c27-19-4-6-21(7-5-19)31-26-29-16-23(25(32-26)30-20-8-10-22(34)11-9-20)24-12-3-18(15-28-24)17-33-13-1-2-14-33/h3-7,12,15-16,20,22,34H,1-2,8-11,13-14,17H2,(H2,29,30,31,32)
InChIKeyUIKRXGNEQUHBIX-UHFFFAOYSA-N
XLogP5.36
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.48
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[2-(4-bromoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

4-[[2-(4-iodoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 144944286
4-N-cyclohexyl-2-N-(2-fluorophenyl)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidine-2,4-diamine
CID 144944175
cyclohexanol;2-N-(4-fluorophenyl)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidine-2,4-diamine
CID 145287637
4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 166023898
4-[[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(2-fluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 170437866
4-[[2-(butylamino)-5-[5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 118439921
4-[4-(pyrrolidin-1-ylmethyl)anilino]cyclohexan-1-ol
CID 106593760
4-[[5-[5-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 162237347
4-[[5-[5-(aminomethyl)-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 129131936
N-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]cyclohexanecarboxamide
CID 140928123
4-N-cyclopentyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4,5-triamine
CID 70647980
4-N-cyclopentyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4,5-triamine
CID 70648003

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-bromoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-(4-bromoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 118439827) is 4-[[2-(4-bromoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-(4-bromoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-(4-bromoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(Nc3ccc(Br)cc3)ncc2-c2ccc(CN3CCCC3)cn2)CC1.
What is the InChIKey of 4-[[2-(4-bromoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is UIKRXGNEQUHBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN6O/c27-19-4-6-21(7-5-19)31-26-29-16-23(25(32-26)30-20-8-10-22(34)11-9-20)24-12-3-18(15-28-24)17-33-13-1-2-14-33/h3-7,12,15-16,20,22,34H,1-2,8-11,13-14,17H2,(H2,29,30,31,32).
What are the key properties of 4-[[2-(4-bromoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-(4-bromoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 523.48 g/mol, XLogP of 5.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-bromoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 118439827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).