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

C25H31N7OS2 — CID 25074293

IUPACN-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cnc(Nc2cc(N3CCC[C@@H](N(C)C)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1
InChIInChI=1S/C25H31N7OS2/c1-16-14-26-24(34-16)28-21-13-22(32-12-4-5-19(15-32)31(2)3)30-25(29-21)35-20-10-8-18(9-11-20)27-23(33)17-6-7-17/h8-11,13-14,17,19H,4-7,12,15H2,1-3H3,(H,27,33)(H,26,28,29,30)/t19-/m1/s1
InChIKeyVPLHNHKWQIDEAB-LJQANCHMSA-N
MW509.71 g/mol
LogP5.02
Rot. Bonds8

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

N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 25074293) has the molecular formula C25H31N7OS2 and a molecular weight of 509.71 g/mol. Its IUPAC name is N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID25074293
Molecular FormulaC25H31N7OS2
Molecular Weight509.71 g/mol
Exact Mass509.20
IUPAC NameN-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cnc(Nc2cc(N3CCC[C@@H](N(C)C)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1
InChIInChI=1S/C25H31N7OS2/c1-16-14-26-24(34-16)28-21-13-22(32-12-4-5-19(15-32)31(2)3)30-25(29-21)35-20-10-8-18(9-11-20)27-23(33)17-6-7-17/h8-11,13-14,17,19H,4-7,12,15H2,1-3H3,(H,27,33)(H,26,28,29,30)/t19-/m1/s1
InChIKeyVPLHNHKWQIDEAB-LJQANCHMSA-N
XLogP5.02
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.71
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 25074293) is N-[4-[4-[(3R)-3-(dimethylamino)piperidin-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-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cnc(Nc2cc(N3CCC[C@@H](N(C)C)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.
What is the InChIKey of N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is VPLHNHKWQIDEAB-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31N7OS2/c1-16-14-26-24(34-16)28-21-13-22(32-12-4-5-19(15-32)31(2)3)30-25(29-21)35-20-10-8-18(9-11-20)27-23(33)17-6-7-17/h8-11,13-14,17,19H,4-7,12,15H2,1-3H3,(H,27,33)(H,26,28,29,30)/t19-/m1/s1.
What are the key properties of N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 509.71 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 25074293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).