3,4-dihydro-2H-chromen-3-yl-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]methanone

C24H25N5O2S — CID 89404811

IUPAC3,4-dihydro-2H-chromen-3-yl-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]methanone
SMILESO=C(C1COc2ccccc2C1)N1CCN(c2ccc(SNc3ccncn3)cc2)CC1
InChIInChI=1S/C24H25N5O2S/c30-24(19-15-18-3-1-2-4-22(18)31-16-19)29-13-11-28(12-14-29)20-5-7-21(8-6-20)32-27-23-9-10-25-17-26-23/h1-10,17,19H,11-16H2,(H,25,26,27)
InChIKeyKGEIXBBFBGFIBY-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.50
Rot. Bonds5

About 3,4-dihydro-2H-chromen-3-yl-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]methanone

3,4-dihydro-2H-chromen-3-yl-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]methanone (PubChem CID 89404811) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromen-3-yl-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-chromen-3-yl-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]methanone
PubChem CID89404811
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name3,4-dihydro-2H-chromen-3-yl-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]methanone
SMILESO=C(C1COc2ccccc2C1)N1CCN(c2ccc(SNc3ccncn3)cc2)CC1
InChIInChI=1S/C24H25N5O2S/c30-24(19-15-18-3-1-2-4-22(18)31-16-19)29-13-11-28(12-14-29)20-5-7-21(8-6-20)32-27-23-9-10-25-17-26-23/h1-10,17,19H,11-16H2,(H,25,26,27)
InChIKeyKGEIXBBFBGFIBY-UHFFFAOYSA-N
XLogP3.50
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3,4-dihydro-2H-chromen-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 95375095
[(3R)-3,4-dihydro-2H-chromen-3-yl]-(4-pyridin-3-ylpiperazin-1-yl)methanone
CID 97137307
3,4-dihydro-2H-chromen-3-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 22578090
3,4-dihydro-2H-chromen-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 18093513
[(3S)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone
CID 97139467
2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]ethanone
CID 59466230
3,4-dihydro-2H-chromen-3-yl-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 134022339
[(3S)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 97148569
[(3R)-3,4-dihydro-2H-chromen-3-yl]-morpholin-4-ylmethanone
CID 26794764
2-[4-(3,4-dihydro-2H-chromene-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 72844348
3,4-dihydro-2H-chromen-3-yl-[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 126887564
(4-benzoylpiperazin-1-yl)-[(3S)-3,4-dihydro-2H-chromen-3-yl]methanone
CID 51925423

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromen-3-yl-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-chromen-3-yl-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]methanone (CID 89404811) is 3,4-dihydro-2H-chromen-3-yl-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-chromen-3-yl-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-chromen-3-yl-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]methanone is O=C(C1COc2ccccc2C1)N1CCN(c2ccc(SNc3ccncn3)cc2)CC1.
What is the InChIKey of 3,4-dihydro-2H-chromen-3-yl-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]methanone?
The InChIKey is KGEIXBBFBGFIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c30-24(19-15-18-3-1-2-4-22(18)31-16-19)29-13-11-28(12-14-29)20-5-7-21(8-6-20)32-27-23-9-10-25-17-26-23/h1-10,17,19H,11-16H2,(H,25,26,27).
What are the key properties of 3,4-dihydro-2H-chromen-3-yl-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]methanone?
3,4-dihydro-2H-chromen-3-yl-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]methanone has a molecular weight of 447.56 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromen-3-yl-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 89404811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).