tert-butyl 2-[2-[4-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]butyl]-5-fluoro-3-pyridinyl]pyrrolidine-1-carboxylate

C25H30ClFN6O2 — CID 146212743

IUPACtert-butyl 2-[2-[4-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]butyl]-5-fluoro-3-pyridinyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cc(F)cnc1CCCCNc1ncnc2ccc(Cl)nc12
InChIInChI=1S/C25H30ClFN6O2/c1-25(2,3)35-24(34)33-12-6-8-20(33)17-13-16(27)14-29-18(17)7-4-5-11-28-23-22-19(30-15-31-23)9-10-21(26)32-22/h9-10,13-15,20H,4-8,11-12H2,1-3H3,(H,28,30,31)
InChIKeyXDGPQNPRBJZUQP-UHFFFAOYSA-N
MW501.01 g/mol
LogP5.72
Rot. Bonds7

About tert-butyl 2-[2-[4-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]butyl]-5-fluoro-3-pyridinyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-[4-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]butyl]-5-fluoro-3-pyridinyl]pyrrolidine-1-carboxylate (PubChem CID 146212743) has the molecular formula C25H30ClFN6O2 and a molecular weight of 501.01 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]butyl]-5-fluoro-3-pyridinyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[4-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]butyl]-5-fluoro-3-pyridinyl]pyrrolidine-1-carboxylate
PubChem CID146212743
Molecular FormulaC25H30ClFN6O2
Molecular Weight501.01 g/mol
Exact Mass500.21
IUPAC Nametert-butyl 2-[2-[4-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]butyl]-5-fluoro-3-pyridinyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cc(F)cnc1CCCCNc1ncnc2ccc(Cl)nc12
InChIInChI=1S/C25H30ClFN6O2/c1-25(2,3)35-24(34)33-12-6-8-20(33)17-13-16(27)14-29-18(17)7-4-5-11-28-23-22-19(30-15-31-23)9-10-21(26)32-22/h9-10,13-15,20H,4-8,11-12H2,1-3H3,(H,28,30,31)
InChIKeyXDGPQNPRBJZUQP-UHFFFAOYSA-N
XLogP5.72
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.01
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-[4-[(3-chloro-4-fluorophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-5-(4-methyl-1-piperazinyl)-2-pentynamide
CID 11518389
N-[4-[(3-chloro-4-fluorophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-5-(1-piperidinyl)-2-pentynamide
CID 11604864
N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[(E)-4-morpholin-4-ylbut-1-enyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
CID 44564527
(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide
CID 134150417
2-(5-Chloro-2-fluorophenyl)-4-(3-ethyl-4-pyridylamino)pteridine
CID 44432057
tert-butyl 4-{[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]amino}piperidine-1-carboxylate
CID 71457343
tert-butyl N-{1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]piperidin-4-yl}carbamate
CID 71459192
tert-butyl (3R)-3-{[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]amino}piperidine-1-carboxylate
CID 71462716
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]urea
CID 122445609
2-[5-[3-Chloro-4-[1-(2-fluorophenyl)ethylamino]-1,7-naphthyridin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531102
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)pyridin-3-yl]purin-6-yl]piperidin-4-yl]pentanamide
CID 135156229
1-[1-[8-(2-Chlorophenyl)-9-[6-(trifluoromethyl)pyridin-3-yl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea
CID 135156483

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]butyl]-5-fluoro-3-pyridinyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[4-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]butyl]-5-fluoro-3-pyridinyl]pyrrolidine-1-carboxylate (CID 146212743) is tert-butyl 2-[2-[4-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]butyl]-5-fluoro-3-pyridinyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[4-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]butyl]-5-fluoro-3-pyridinyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[4-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]butyl]-5-fluoro-3-pyridinyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1cc(F)cnc1CCCCNc1ncnc2ccc(Cl)nc12.
What is the InChIKey of tert-butyl 2-[2-[4-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]butyl]-5-fluoro-3-pyridinyl]pyrrolidine-1-carboxylate?
The InChIKey is XDGPQNPRBJZUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN6O2/c1-25(2,3)35-24(34)33-12-6-8-20(33)17-13-16(27)14-29-18(17)7-4-5-11-28-23-22-19(30-15-31-23)9-10-21(26)32-22/h9-10,13-15,20H,4-8,11-12H2,1-3H3,(H,28,30,31).
What are the key properties of tert-butyl 2-[2-[4-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]butyl]-5-fluoro-3-pyridinyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-[4-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]butyl]-5-fluoro-3-pyridinyl]pyrrolidine-1-carboxylate has a molecular weight of 501.01 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[4-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]butyl]-5-fluoro-3-pyridinyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146212743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).