tert-butyl (3R)-3-[[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate

C22H25ClN6O3 — CID 86716707

IUPACtert-butyl (3R)-3-[[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCOc1cncc2nc(-c3ccnc(Cl)c3)nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C22H25ClN6O3/c1-22(2,3)32-21(30)29-8-6-14(12-29)26-20-18-15(10-24-11-16(18)31-4)27-19(28-20)13-5-7-25-17(23)9-13/h5,7,9-11,14H,6,8,12H2,1-4H3,(H,26,27,28)/t14-/m1/s1
InChIKeyWVBAPBWVACVPCR-CQSZACIVSA-N
MW456.93 g/mol
LogP4.17
Rot. Bonds4

About tert-butyl (3R)-3-[[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 86716707) has the molecular formula C22H25ClN6O3 and a molecular weight of 456.93 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
PubChem CID86716707
Molecular FormulaC22H25ClN6O3
Molecular Weight456.93 g/mol
Exact Mass456.17
IUPAC Nametert-butyl (3R)-3-[[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCOc1cncc2nc(-c3ccnc(Cl)c3)nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C22H25ClN6O3/c1-22(2,3)32-21(30)29-8-6-14(12-29)26-20-18-15(10-24-11-16(18)31-4)27-19(28-20)13-5-7-25-17(23)9-13/h5,7,9-11,14H,6,8,12H2,1-4H3,(H,26,27,28)/t14-/m1/s1
InChIKeyWVBAPBWVACVPCR-CQSZACIVSA-N
XLogP4.17
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol
CID 90100014
tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629236
tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175082543
tert-butyl 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]piperidine-1-carboxylate
CID 58919641
tert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 167350845
tert-butyl (3R)-3-[(5-fluoro-6-methoxy-8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172533258
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629238
tert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate
CID 71630538
tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 66569909
tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
3-[1-[(4-methoxyphenyl)methyl]-3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
CID 118623720

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (CID 86716707) is tert-butyl (3R)-3-[[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is COc1cncc2nc(-c3ccnc(Cl)c3)nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c12.
What is the InChIKey of tert-butyl (3R)-3-[[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is WVBAPBWVACVPCR-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25ClN6O3/c1-22(2,3)32-21(30)29-8-6-14(12-29)26-20-18-15(10-24-11-16(18)31-4)27-19(28-20)13-5-7-25-17(23)9-13/h5,7,9-11,14H,6,8,12H2,1-4H3,(H,26,27,28)/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 456.93 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86716707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).