N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C23H27N7OS2 — CID 16719174

IUPACN-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cnc(Nc2cc(N3CC(N(C)C)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1
InChIInChI=1S/C23H27N7OS2/c1-14-11-24-22(32-14)26-19-10-20(30-12-17(13-30)29(2)3)28-23(27-19)33-18-8-6-16(7-9-18)25-21(31)15-4-5-15/h6-11,15,17H,4-5,12-13H2,1-3H3,(H,25,31)(H,24,26,27,28)
InChIKeyAYUYEMOQNQIZKG-UHFFFAOYSA-N
MW481.65 g/mol
LogP4.24
Rot. Bonds8

About N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 16719174) has the molecular formula C23H27N7OS2 and a molecular weight of 481.65 g/mol. Its IUPAC name is N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID16719174
Molecular FormulaC23H27N7OS2
Molecular Weight481.65 g/mol
Exact Mass481.17
IUPAC NameN-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cnc(Nc2cc(N3CC(N(C)C)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1
InChIInChI=1S/C23H27N7OS2/c1-14-11-24-22(32-14)26-19-10-20(30-12-17(13-30)29(2)3)28-23(27-19)33-18-8-6-16(7-9-18)25-21(31)15-4-5-15/h6-11,15,17H,4-5,12-13H2,1-3H3,(H,25,31)(H,24,26,27,28)
InChIKeyAYUYEMOQNQIZKG-UHFFFAOYSA-N
XLogP4.24
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.65
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 16719174) is N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cnc(Nc2cc(N3CC(N(C)C)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.
What is the InChIKey of N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is AYUYEMOQNQIZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7OS2/c1-14-11-24-22(32-14)26-19-10-20(30-12-17(13-30)29(2)3)28-23(27-19)33-18-8-6-16(7-9-18)25-21(31)15-4-5-15/h6-11,15,17H,4-5,12-13H2,1-3H3,(H,25,31)(H,24,26,27,28).
What are the key properties of N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 481.65 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 16719174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).