tert-butyl 3-[2-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-pyridinyl]amino]-4-pyridinyl]pyrrolidine-1-carboxylate

C27H33ClN5O3P — CID 163211839

IUPACtert-butyl 3-[2-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-pyridinyl]amino]-4-pyridinyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccnc(Nc3cc(Nc4ccccc4P(C)(C)=O)c(Cl)cn3)c2)C1
InChIInChI=1S/C27H33ClN5O3P/c1-27(2,3)36-26(34)33-13-11-19(17-33)18-10-12-29-24(14-18)32-25-15-22(20(28)16-30-25)31-21-8-6-7-9-23(21)37(4,5)35/h6-10,12,14-16,19H,11,13,17H2,1-5H3,(H2,29,30,31,32)
InChIKeyIQHPOMWXJVPUHA-UHFFFAOYSA-N
MW542.02 g/mol
LogP6.59
Rot. Bonds6

About tert-butyl 3-[2-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-pyridinyl]amino]-4-pyridinyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-pyridinyl]amino]-4-pyridinyl]pyrrolidine-1-carboxylate (PubChem CID 163211839) has the molecular formula C27H33ClN5O3P and a molecular weight of 542.02 g/mol. Its IUPAC name is tert-butyl 3-[2-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-pyridinyl]amino]-4-pyridinyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-pyridinyl]amino]-4-pyridinyl]pyrrolidine-1-carboxylate
PubChem CID163211839
Molecular FormulaC27H33ClN5O3P
Molecular Weight542.02 g/mol
Exact Mass541.20
IUPAC Nametert-butyl 3-[2-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-pyridinyl]amino]-4-pyridinyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccnc(Nc3cc(Nc4ccccc4P(C)(C)=O)c(Cl)cn3)c2)C1
InChIInChI=1S/C27H33ClN5O3P/c1-27(2,3)36-26(34)33-13-11-19(17-33)18-10-12-29-24(14-18)32-25-15-22(20(28)16-30-25)31-21-8-6-7-9-23(21)37(4,5)35/h6-10,12,14-16,19H,11,13,17H2,1-5H3,(H2,29,30,31,32)
InChIKeyIQHPOMWXJVPUHA-UHFFFAOYSA-N
XLogP6.59
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.02
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-pyridinyl]amino]-4-pyridinyl]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl (3R)-3-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]pyrrolidine-1-carboxylate
CID 66742894
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
tert-butyl 4-[1-[2-acetyl-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 167273696
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166539346
tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166538864
tert-butyl 3-(6-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 146204566
2-methoxy-2-methyl-1-[3-[2-(pyridin-2-ylamino)-4-pyridinyl]piperidin-1-yl]propan-1-one
CID 110111589
tert-butyl 2-[4-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 132768264
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423
tert-butyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)-4-pyridinyl]pyrrolidine-1-carboxylate
CID 169079163

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-pyridinyl]amino]-4-pyridinyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-pyridinyl]amino]-4-pyridinyl]pyrrolidine-1-carboxylate (CID 163211839) is tert-butyl 3-[2-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-pyridinyl]amino]-4-pyridinyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-pyridinyl]amino]-4-pyridinyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-pyridinyl]amino]-4-pyridinyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccnc(Nc3cc(Nc4ccccc4P(C)(C)=O)c(Cl)cn3)c2)C1.
What is the InChIKey of tert-butyl 3-[2-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-pyridinyl]amino]-4-pyridinyl]pyrrolidine-1-carboxylate?
The InChIKey is IQHPOMWXJVPUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN5O3P/c1-27(2,3)36-26(34)33-13-11-19(17-33)18-10-12-29-24(14-18)32-25-15-22(20(28)16-30-25)31-21-8-6-7-9-23(21)37(4,5)35/h6-10,12,14-16,19H,11,13,17H2,1-5H3,(H2,29,30,31,32).
What are the key properties of tert-butyl 3-[2-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-pyridinyl]amino]-4-pyridinyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-pyridinyl]amino]-4-pyridinyl]pyrrolidine-1-carboxylate has a molecular weight of 542.02 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-pyridinyl]amino]-4-pyridinyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163211839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).