3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide

C25H33N7O — CID 118139435

IUPAC3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CCC(C(C)(C)C)C1
InChIInChI=1S/C25H33N7O/c1-17-12-18(22-8-10-26-23(30-22)29-21-14-28-31(5)16-21)6-7-19(17)13-27-24(33)32-11-9-20(15-32)25(2,3)4/h6-8,10,12,14,16,20H,9,11,13,15H2,1-5H3,(H,27,33)(H,26,29,30)
InChIKeyHOXKTYDQFDMUQB-UHFFFAOYSA-N
MW447.59 g/mol
LogP4.51
Rot. Bonds5

About 3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide

3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide (PubChem CID 118139435) has the molecular formula C25H33N7O and a molecular weight of 447.59 g/mol. Its IUPAC name is 3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide
PubChem CID118139435
Molecular FormulaC25H33N7O
Molecular Weight447.59 g/mol
Exact Mass447.27
IUPAC Name3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CCC(C(C)(C)C)C1
InChIInChI=1S/C25H33N7O/c1-17-12-18(22-8-10-26-23(30-22)29-21-14-28-31(5)16-21)6-7-19(17)13-27-24(33)32-11-9-20(15-32)25(2,3)4/h6-8,10,12,14,16,20H,9,11,13,15H2,1-5H3,(H,27,33)(H,26,29,30)
InChIKeyHOXKTYDQFDMUQB-UHFFFAOYSA-N
XLogP4.51
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide (CID 118139435) is 3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide is Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CCC(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is HOXKTYDQFDMUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O/c1-17-12-18(22-8-10-26-23(30-22)29-21-14-28-31(5)16-21)6-7-19(17)13-27-24(33)32-11-9-20(15-32)25(2,3)4/h6-8,10,12,14,16,20H,9,11,13,15H2,1-5H3,(H,27,33)(H,26,29,30).
What are the key properties of 3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide?
3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 447.59 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 118139435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).