[1-[2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclopropyl]methanesulfinic acid

C23H27N7O4S — CID 175375272

IUPAC[1-[2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclopropyl]methanesulfinic acid
SMILESO=C(NCc1ncc[nH]1)Nc1ccc(-c2nc(N3CCOCC3)cc(C3(CS(=O)O)CC3)n2)cc1
InChIInChI=1S/C23H27N7O4S/c31-22(26-14-19-24-7-8-25-19)27-17-3-1-16(2-4-17)21-28-18(23(5-6-23)15-35(32)33)13-20(29-21)30-9-11-34-12-10-30/h1-4,7-8,13H,5-6,9-12,14-15H2,(H,24,25)(H,32,33)(H2,26,27,31)
InChIKeyNUNHBHAFFNFCCM-UHFFFAOYSA-N
MW497.58 g/mol
LogP2.28
Rot. Bonds8

About [1-[2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclopropyl]methanesulfinic acid

[1-[2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclopropyl]methanesulfinic acid (PubChem CID 175375272) has the molecular formula C23H27N7O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is [1-[2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclopropyl]methanesulfinic acid.

Molecular Properties

Compound Name[1-[2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclopropyl]methanesulfinic acid
PubChem CID175375272
Molecular FormulaC23H27N7O4S
Molecular Weight497.58 g/mol
Exact Mass497.18
IUPAC Name[1-[2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclopropyl]methanesulfinic acid
SMILESO=C(NCc1ncc[nH]1)Nc1ccc(-c2nc(N3CCOCC3)cc(C3(CS(=O)O)CC3)n2)cc1
InChIInChI=1S/C23H27N7O4S/c31-22(26-14-19-24-7-8-25-19)27-17-3-1-16(2-4-17)21-28-18(23(5-6-23)15-35(32)33)13-20(29-21)30-9-11-34-12-10-30/h1-4,7-8,13H,5-6,9-12,14-15H2,(H,24,25)(H,32,33)(H2,26,27,31)
InChIKeyNUNHBHAFFNFCCM-UHFFFAOYSA-N
XLogP2.28
TPSA145.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclobutyl]-methylsulfanium
CID 163673929
1-methyl-3-[4-[4-[1-(morpholine-4-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143741375
1-[4-[4-(1-cyclopropylsulfanylcyclopentyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 143741410
1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(1H-imidazol-2-ylmethyl)urea
CID 70273263
1-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 174618802
1-[4-[4-(cyclopropylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 143633302
[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium
CID 143633229
[2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium
CID 143633058
1-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 143633252
1-cyclopropyl-3-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 174603803
1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
CID 59380093
1-[4-[4-[1-(1H-imidazol-2-ylsulfonyl)cyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]-3-methylurea
CID 69081530

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclopropyl]methanesulfinic acid?
The IUPAC name of [1-[2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclopropyl]methanesulfinic acid (CID 175375272) is [1-[2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclopropyl]methanesulfinic acid.
What is the SMILES notation for [1-[2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclopropyl]methanesulfinic acid?
The canonical SMILES for [1-[2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclopropyl]methanesulfinic acid is O=C(NCc1ncc[nH]1)Nc1ccc(-c2nc(N3CCOCC3)cc(C3(CS(=O)O)CC3)n2)cc1.
What is the InChIKey of [1-[2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclopropyl]methanesulfinic acid?
The InChIKey is NUNHBHAFFNFCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O4S/c31-22(26-14-19-24-7-8-25-19)27-17-3-1-16(2-4-17)21-28-18(23(5-6-23)15-35(32)33)13-20(29-21)30-9-11-34-12-10-30/h1-4,7-8,13H,5-6,9-12,14-15H2,(H,24,25)(H,32,33)(H2,26,27,31).
What are the key properties of [1-[2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclopropyl]methanesulfinic acid?
[1-[2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclopropyl]methanesulfinic acid has a molecular weight of 497.58 g/mol, XLogP of 2.28, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclopropyl]methanesulfinic acid is sourced from PubChem (CID 175375272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).