tert-butyl 3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-6-[2-methyl-5-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate

C29H42N8O3 — CID 58928533

IUPACtert-butyl 3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-6-[2-methyl-5-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
SMILES[C-]#[N+]c1c(Nc2cc(C(=O)NC)ccc2C)nc(NC2CCN(C(=O)OC(C)(C)C)C2)nc1N(C)CC(C)(C)C
InChIInChI=1S/C29H42N8O3/c1-18-11-12-19(25(38)31-9)15-21(18)33-23-22(30-8)24(36(10)17-28(2,3)4)35-26(34-23)32-20-13-14-37(16-20)27(39)40-29(5,6)7/h11-12,15,20H,13-14,16-17H2,1-7,9-10H3,(H,31,38)(H2,32,33,34,35)
InChIKeyRKJWFEHZXYNUHS-UHFFFAOYSA-N
MW550.71 g/mol
LogP5.34
Rot. Bonds7

About tert-butyl 3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-6-[2-methyl-5-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-6-[2-methyl-5-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 58928533) has the molecular formula C29H42N8O3 and a molecular weight of 550.71 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-6-[2-methyl-5-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-6-[2-methyl-5-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
PubChem CID58928533
Molecular FormulaC29H42N8O3
Molecular Weight550.71 g/mol
Exact Mass550.34
IUPAC Nametert-butyl 3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-6-[2-methyl-5-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
SMILES[C-]#[N+]c1c(Nc2cc(C(=O)NC)ccc2C)nc(NC2CCN(C(=O)OC(C)(C)C)C2)nc1N(C)CC(C)(C)C
InChIInChI=1S/C29H42N8O3/c1-18-11-12-19(25(38)31-9)15-21(18)33-23-22(30-8)24(36(10)17-28(2,3)4)35-26(34-23)32-20-13-14-37(16-20)27(39)40-29(5,6)7/h11-12,15,20H,13-14,16-17H2,1-7,9-10H3,(H,31,38)(H2,32,33,34,35)
InChIKeyRKJWFEHZXYNUHS-UHFFFAOYSA-N
XLogP5.34
TPSA116.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-6-[2-methyl-5-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-6-[2-methyl-5-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate (CID 58928533) is tert-butyl 3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-6-[2-methyl-5-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-6-[2-methyl-5-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-6-[2-methyl-5-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate is [C-]#[N+]c1c(Nc2cc(C(=O)NC)ccc2C)nc(NC2CCN(C(=O)OC(C)(C)C)C2)nc1N(C)CC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-6-[2-methyl-5-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is RKJWFEHZXYNUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N8O3/c1-18-11-12-19(25(38)31-9)15-21(18)33-23-22(30-8)24(36(10)17-28(2,3)4)35-26(34-23)32-20-13-14-37(16-20)27(39)40-29(5,6)7/h11-12,15,20H,13-14,16-17H2,1-7,9-10H3,(H,31,38)(H2,32,33,34,35).
What are the key properties of tert-butyl 3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-6-[2-methyl-5-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-6-[2-methyl-5-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 550.71 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-6-[2-methyl-5-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58928533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).