N,N-dimethyl-2-[4-[[5-methyl-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide

C19H20F3N7O — CID 90023059

IUPACN,N-dimethyl-2-[4-[[5-methyl-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
SMILESCc1cnc(Nc2cnn(CC(=O)N(C)C)c2)nc1NCc1c(F)ccc(F)c1F
InChIInChI=1S/C19H20F3N7O/c1-11-6-24-19(26-12-7-25-29(9-12)10-16(30)28(2)3)27-18(11)23-8-13-14(20)4-5-15(21)17(13)22/h4-7,9H,8,10H2,1-3H3,(H2,23,24,26,27)
InChIKeyDGTLVHYGNWDQTG-UHFFFAOYSA-N
MW419.41 g/mol
LogP2.84
Rot. Bonds7

About N,N-dimethyl-2-[4-[[5-methyl-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide

N,N-dimethyl-2-[4-[[5-methyl-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 90023059) has the molecular formula C19H20F3N7O and a molecular weight of 419.41 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[[5-methyl-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[[5-methyl-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
PubChem CID90023059
Molecular FormulaC19H20F3N7O
Molecular Weight419.41 g/mol
Exact Mass419.17
IUPAC NameN,N-dimethyl-2-[4-[[5-methyl-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
SMILESCc1cnc(Nc2cnn(CC(=O)N(C)C)c2)nc1NCc1c(F)ccc(F)c1F
InChIInChI=1S/C19H20F3N7O/c1-11-6-24-19(26-12-7-25-29(9-12)10-16(30)28(2)3)27-18(11)23-8-13-14(20)4-5-15(21)17(13)22/h4-7,9H,8,10H2,1-3H3,(H2,23,24,26,27)
InChIKeyDGTLVHYGNWDQTG-UHFFFAOYSA-N
XLogP2.84
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[[5-methyl-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[4-[[5-methyl-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide (CID 90023059) is N,N-dimethyl-2-[4-[[5-methyl-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[4-[[5-methyl-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[4-[[5-methyl-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide is Cc1cnc(Nc2cnn(CC(=O)N(C)C)c2)nc1NCc1c(F)ccc(F)c1F.
What is the InChIKey of N,N-dimethyl-2-[4-[[5-methyl-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide?
The InChIKey is DGTLVHYGNWDQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N7O/c1-11-6-24-19(26-12-7-25-29(9-12)10-16(30)28(2)3)27-18(11)23-8-13-14(20)4-5-15(21)17(13)22/h4-7,9H,8,10H2,1-3H3,(H2,23,24,26,27).
What are the key properties of N,N-dimethyl-2-[4-[[5-methyl-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide?
N,N-dimethyl-2-[4-[[5-methyl-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 419.41 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[[5-methyl-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 90023059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).