methyl-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]carbamic acid

C22H27N7O2S — CID 155355366

IUPACmethyl-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]carbamic acid
SMILESCc1cc(Nc2nc(Sc3ccc(N(C)C(=O)O)cc3)nc(N3CCCCC3)c2C)n[nH]1
InChIInChI=1S/C22H27N7O2S/c1-14-13-18(27-26-14)23-19-15(2)20(29-11-5-4-6-12-29)25-21(24-19)32-17-9-7-16(8-10-17)28(3)22(30)31/h7-10,13H,4-6,11-12H2,1-3H3,(H,30,31)(H2,23,24,25,26,27)
InChIKeySMGVAMLXPXWUBH-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.82
Rot. Bonds6

About methyl-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]carbamic acid

methyl-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]carbamic acid (PubChem CID 155355366) has the molecular formula C22H27N7O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is methyl-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]carbamic acid
PubChem CID155355366
Molecular FormulaC22H27N7O2S
Molecular Weight453.57 g/mol
Exact Mass453.19
IUPAC Namemethyl-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]carbamic acid
SMILESCc1cc(Nc2nc(Sc3ccc(N(C)C(=O)O)cc3)nc(N3CCCCC3)c2C)n[nH]1
InChIInChI=1S/C22H27N7O2S/c1-14-13-18(27-26-14)23-19-15(2)20(29-11-5-4-6-12-29)25-21(24-19)32-17-9-7-16(8-10-17)28(3)22(30)31/h7-10,13H,4-6,11-12H2,1-3H3,(H,30,31)(H2,23,24,25,26,27)
InChIKeySMGVAMLXPXWUBH-UHFFFAOYSA-N
XLogP4.82
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]carbamic acid?
The IUPAC name of methyl-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]carbamic acid (CID 155355366) is methyl-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]carbamic acid.
What is the SMILES notation for methyl-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]carbamic acid?
The canonical SMILES for methyl-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]carbamic acid is Cc1cc(Nc2nc(Sc3ccc(N(C)C(=O)O)cc3)nc(N3CCCCC3)c2C)n[nH]1.
What is the InChIKey of methyl-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]carbamic acid?
The InChIKey is SMGVAMLXPXWUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2S/c1-14-13-18(27-26-14)23-19-15(2)20(29-11-5-4-6-12-29)25-21(24-19)32-17-9-7-16(8-10-17)28(3)22(30)31/h7-10,13H,4-6,11-12H2,1-3H3,(H,30,31)(H2,23,24,25,26,27).
What are the key properties of methyl-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]carbamic acid?
methyl-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]carbamic acid has a molecular weight of 453.57 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]carbamic acid is sourced from PubChem (CID 155355366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).