N-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide

C23H30N8O2S — CID 10254680

IUPACN-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(CCO)CC3)n2)cc1
InChIInChI=1S/C23H30N8O2S/c1-3-22(33)24-17-4-6-18(7-5-17)34-23-26-19(25-20-14-16(2)28-29-20)15-21(27-23)31-10-8-30(9-11-31)12-13-32/h4-7,14-15,32H,3,8-13H2,1-2H3,(H,24,33)(H2,25,26,27,28,29)
InChIKeyPCLJKULFPYHFLK-UHFFFAOYSA-N
MW482.61 g/mol
LogP2.87
Rot. Bonds9

About N-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide

N-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 10254680) has the molecular formula C23H30N8O2S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
PubChem CID10254680
Molecular FormulaC23H30N8O2S
Molecular Weight482.61 g/mol
Exact Mass482.22
IUPAC NameN-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(CCO)CC3)n2)cc1
InChIInChI=1S/C23H30N8O2S/c1-3-22(33)24-17-4-6-18(7-5-17)34-23-26-19(25-20-14-16(2)28-29-20)15-21(27-23)31-10-8-30(9-11-31)12-13-32/h4-7,14-15,32H,3,8-13H2,1-2H3,(H,24,33)(H2,25,26,27,28,29)
InChIKeyPCLJKULFPYHFLK-UHFFFAOYSA-N
XLogP2.87
TPSA122.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 10345093
N-[4-[4-[4-(tert-butylamino)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 25073979
N-[4-[4-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
CID 161481941
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide
CID 59420712
N-[4-[4-(4-butanoylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 126705756
N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;methane;molecular hydrogen
CID 159668654
2-(4-hydrazinylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 138461050
methane;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 161231504
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pentadecanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 126705887
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 10411569
4,4,4-trifluoro-N-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butanamide
CID 25073678
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 59420752

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 10254680) is N-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(CCO)CC3)n2)cc1.
What is the InChIKey of N-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is PCLJKULFPYHFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O2S/c1-3-22(33)24-17-4-6-18(7-5-17)34-23-26-19(25-20-14-16(2)28-29-20)15-21(27-23)31-10-8-30(9-11-31)12-13-32/h4-7,14-15,32H,3,8-13H2,1-2H3,(H,24,33)(H2,25,26,27,28,29).
What are the key properties of N-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
N-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 482.61 g/mol, XLogP of 2.87, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 10254680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).