4-[4-(hydroxymethyl)piperazin-1-yl]-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butanamide

C22H27N7O2S — CID 59980730

IUPAC4-[4-(hydroxymethyl)piperazin-1-yl]-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butanamide
SMILESO=C(CCCN1CCN(CO)CC1)Nc1cccc(Nc2nccc(-c3nccs3)n2)c1
InChIInChI=1S/C22H27N7O2S/c30-16-29-12-10-28(11-13-29)9-2-5-20(31)25-17-3-1-4-18(15-17)26-22-24-7-6-19(27-22)21-23-8-14-32-21/h1,3-4,6-8,14-15,30H,2,5,9-13,16H2,(H,25,31)(H,24,26,27)
InChIKeyTZMOXESVTIFXIG-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.63
Rot. Bonds9

About 4-[4-(hydroxymethyl)piperazin-1-yl]-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butanamide

4-[4-(hydroxymethyl)piperazin-1-yl]-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butanamide (PubChem CID 59980730) has the molecular formula C22H27N7O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)piperazin-1-yl]-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butanamide.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)piperazin-1-yl]-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butanamide
PubChem CID59980730
Molecular FormulaC22H27N7O2S
Molecular Weight453.57 g/mol
Exact Mass453.19
IUPAC Name4-[4-(hydroxymethyl)piperazin-1-yl]-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butanamide
SMILESO=C(CCCN1CCN(CO)CC1)Nc1cccc(Nc2nccc(-c3nccs3)n2)c1
InChIInChI=1S/C22H27N7O2S/c30-16-29-12-10-28(11-13-29)9-2-5-20(31)25-17-3-1-4-18(15-17)26-22-24-7-6-19(27-22)21-23-8-14-32-21/h1,3-4,6-8,14-15,30H,2,5,9-13,16H2,(H,25,31)(H,24,26,27)
InChIKeyTZMOXESVTIFXIG-UHFFFAOYSA-N
XLogP2.63
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 20741362
2-(dimethylamino)ethyl N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]carbamate;2-(2-hydroxyethylamino)-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]acetamide;4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butanamide;2-(3-hydroxypropylamino)-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]acetamide;oxan-2-ylmethyl N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]carbamate;oxolan-2-ylmethyl N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]carbamate
CID 162033218
[1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol
CID 20741320
1-N-(3-nitrophenyl)-3-N-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]benzene-1,3-diamine
CID 58932505
N-[3-(pyridin-4-ylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10292069
N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]heptanamide
CID 73345816
N-pyrimidin-2-yl-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 142712821
2-chloro-N-[3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 11674510
N-[3-(2,3-dichlorophenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10157736
ethyl 4-[2-oxo-2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]ethyl]piperazine-1-carboxylate
CID 11503566
N-[3-(4-methylsulfanylphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10110093
N-[3-[4-(dimethylamino)phenyl]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10292744

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)piperazin-1-yl]-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butanamide?
The IUPAC name of 4-[4-(hydroxymethyl)piperazin-1-yl]-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butanamide (CID 59980730) is 4-[4-(hydroxymethyl)piperazin-1-yl]-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butanamide.
What is the SMILES notation for 4-[4-(hydroxymethyl)piperazin-1-yl]-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butanamide?
The canonical SMILES for 4-[4-(hydroxymethyl)piperazin-1-yl]-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butanamide is O=C(CCCN1CCN(CO)CC1)Nc1cccc(Nc2nccc(-c3nccs3)n2)c1.
What is the InChIKey of 4-[4-(hydroxymethyl)piperazin-1-yl]-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butanamide?
The InChIKey is TZMOXESVTIFXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2S/c30-16-29-12-10-28(11-13-29)9-2-5-20(31)25-17-3-1-4-18(15-17)26-22-24-7-6-19(27-22)21-23-8-14-32-21/h1,3-4,6-8,14-15,30H,2,5,9-13,16H2,(H,25,31)(H,24,26,27).
What are the key properties of 4-[4-(hydroxymethyl)piperazin-1-yl]-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butanamide?
4-[4-(hydroxymethyl)piperazin-1-yl]-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butanamide has a molecular weight of 453.57 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)piperazin-1-yl]-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butanamide is sourced from PubChem (CID 59980730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).