N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide

C21H25N7O2S — CID 10094732

IUPACN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H25N7O2S/c1-3-20(29)22-15-4-6-16(7-5-15)31-21-24-17(23-18-12-14(2)26-27-18)13-19(25-21)28-8-10-30-11-9-28/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,29)(H2,23,24,25,26,27)
InChIKeyANTUVUVMQSIJBS-UHFFFAOYSA-N
MW439.55 g/mol
LogP3.59
Rot. Bonds7

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

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 10094732) has the molecular formula C21H25N7O2S and a molecular weight of 439.55 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide
PubChem CID10094732
Molecular FormulaC21H25N7O2S
Molecular Weight439.55 g/mol
Exact Mass439.18
IUPAC NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H25N7O2S/c1-3-20(29)22-15-4-6-16(7-5-15)31-21-24-17(23-18-12-14(2)26-27-18)13-19(25-21)28-8-10-30-11-9-28/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,29)(H2,23,24,25,26,27)
InChIKeyANTUVUVMQSIJBS-UHFFFAOYSA-N
XLogP3.59
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide (CID 10094732) is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCOCC3)n2)cc1.
What is the InChIKey of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is ANTUVUVMQSIJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2S/c1-3-20(29)22-15-4-6-16(7-5-15)31-21-24-17(23-18-12-14(2)26-27-18)13-19(25-21)28-8-10-30-11-9-28/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,29)(H2,23,24,25,26,27).
What are the key properties of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide?
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 439.55 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 10094732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).