tert-butyl (3S)-3-[4-(4-chloro-3-ethynylphenoxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate

C24H23ClN4O4 — CID 156532159

IUPACtert-butyl (3S)-3-[4-(4-chloro-3-ethynylphenoxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
SMILESC#Cc1cc(Oc2ncnc3ccc(O[C@H]4CCN(C(=O)OC(C)(C)C)C4)nc23)ccc1Cl
InChIInChI=1S/C24H23ClN4O4/c1-5-15-12-16(6-7-18(15)25)32-22-21-19(26-14-27-22)8-9-20(28-21)31-17-10-11-29(13-17)23(30)33-24(2,3)4/h1,6-9,12,14,17H,10-11,13H2,2-4H3/t17-/m0/s1
InChIKeyJFNLRHXGRMKFHU-KRWDZBQOSA-N
MW466.93 g/mol
LogP4.84
Rot. Bonds4

About tert-butyl (3S)-3-[4-(4-chloro-3-ethynylphenoxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-(4-chloro-3-ethynylphenoxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 156532159) has the molecular formula C24H23ClN4O4 and a molecular weight of 466.93 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-(4-chloro-3-ethynylphenoxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-(4-chloro-3-ethynylphenoxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
PubChem CID156532159
Molecular FormulaC24H23ClN4O4
Molecular Weight466.93 g/mol
Exact Mass466.14
IUPAC Nametert-butyl (3S)-3-[4-(4-chloro-3-ethynylphenoxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
SMILESC#Cc1cc(Oc2ncnc3ccc(O[C@H]4CCN(C(=O)OC(C)(C)C)C4)nc23)ccc1Cl
InChIInChI=1S/C24H23ClN4O4/c1-5-15-12-16(6-7-18(15)25)32-22-21-19(26-14-27-22)8-9-20(28-21)31-17-10-11-29(13-17)23(30)33-24(2,3)4/h1,6-9,12,14,17H,10-11,13H2,2-4H3/t17-/m0/s1
InChIKeyJFNLRHXGRMKFHU-KRWDZBQOSA-N
XLogP4.84
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-(1,2-benzoxazol-6-yloxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 156504839
tert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 141379326
tert-butyl (3S)-3-[4-[(5-chloro-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 166538234
tert-butyl (3S)-3-[4-[4-chloro-3-(cyclopropylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 166538445
tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclobutyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 166538220
tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[[(2R)-oxolan-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 166538203
tert-butyl 3-(6-chloropyridazin-3-yl)oxypyrrolidine-1-carboxylate
CID 71629716
tert-butyl (3S)-3-[4-[[3-(cyclopropylmethyl)-2H-indazol-5-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 166538332
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl 4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate
CID 166544305
tert-butyl 3-[(5-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 24902580
tert-butyl 3-(3-chloropyrazin-2-yl)oxypyrrolidine-1-carboxylate
CID 76819357

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-(4-chloro-3-ethynylphenoxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-(4-chloro-3-ethynylphenoxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate (CID 156532159) is tert-butyl (3S)-3-[4-(4-chloro-3-ethynylphenoxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-(4-chloro-3-ethynylphenoxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-(4-chloro-3-ethynylphenoxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate is C#Cc1cc(Oc2ncnc3ccc(O[C@H]4CCN(C(=O)OC(C)(C)C)C4)nc23)ccc1Cl.
What is the InChIKey of tert-butyl (3S)-3-[4-(4-chloro-3-ethynylphenoxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is JFNLRHXGRMKFHU-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H23ClN4O4/c1-5-15-12-16(6-7-18(15)25)32-22-21-19(26-14-27-22)8-9-20(28-21)31-17-10-11-29(13-17)23(30)33-24(2,3)4/h1,6-9,12,14,17H,10-11,13H2,2-4H3/t17-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-(4-chloro-3-ethynylphenoxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[4-(4-chloro-3-ethynylphenoxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 466.93 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-(4-chloro-3-ethynylphenoxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 156532159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).