N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide

C28H29F3N8OS — CID 25072759

IUPACN-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2cc(N3CC[C@H](N(C)C)C3)nc(Sc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C28H29F3N8OS/c1-17-14-24(37-36-17)33-23-15-25(39-13-12-19(16-39)38(2)3)35-27(34-23)41-20-10-8-18(9-11-20)32-26(40)21-6-4-5-7-22(21)28(29,30)31/h4-11,14-15,19H,12-13,16H2,1-3H3,(H,32,40)(H2,33,34,35,36,37)/t19-/m0/s1
InChIKeyMDVOBRPIPJJKTK-IBGZPJMESA-N
MW582.66 g/mol
LogP5.81
Rot. Bonds8

About N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide

N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide (PubChem CID 25072759) has the molecular formula C28H29F3N8OS and a molecular weight of 582.66 g/mol. Its IUPAC name is N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide
PubChem CID25072759
Molecular FormulaC28H29F3N8OS
Molecular Weight582.66 g/mol
Exact Mass582.21
IUPAC NameN-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2cc(N3CC[C@H](N(C)C)C3)nc(Sc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C28H29F3N8OS/c1-17-14-24(37-36-17)33-23-15-25(39-13-12-19(16-39)38(2)3)35-27(34-23)41-20-10-8-18(9-11-20)32-26(40)21-6-4-5-7-22(21)28(29,30)31/h4-11,14-15,19H,12-13,16H2,1-3H3,(H,32,40)(H2,33,34,35,36,37)/t19-/m0/s1
InChIKeyMDVOBRPIPJJKTK-IBGZPJMESA-N
XLogP5.81
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide (CID 25072759) is N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide is Cc1cc(Nc2cc(N3CC[C@H](N(C)C)C3)nc(Sc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)n2)n[nH]1.
What is the InChIKey of N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide?
The InChIKey is MDVOBRPIPJJKTK-IBGZPJMESA-N. The full InChI is InChI=1S/C28H29F3N8OS/c1-17-14-24(37-36-17)33-23-15-25(39-13-12-19(16-39)38(2)3)35-27(34-23)41-20-10-8-18(9-11-20)32-26(40)21-6-4-5-7-22(21)28(29,30)31/h4-11,14-15,19H,12-13,16H2,1-3H3,(H,32,40)(H2,33,34,35,36,37)/t19-/m0/s1.
What are the key properties of N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide?
N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 582.66 g/mol, XLogP of 5.81, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 25072759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).