tert-butyl (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate

C19H22N6O4 — CID 140700542

IUPACtert-butyl (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2[nH]ncc2Oc2nc3cnccc3c(=O)[nH]2)C1
InChIInChI=1S/C19H22N6O4/c1-19(2,3)29-18(27)25-7-5-11(10-25)15-14(9-21-24-15)28-17-22-13-8-20-6-4-12(13)16(26)23-17/h4,6,8-9,11H,5,7,10H2,1-3H3,(H,21,24)(H,22,23,26)/t11-/m0/s1
InChIKeyYHQMAXXNJFMNKF-NSHDSACASA-N
MW398.42 g/mol
LogP2.56
Rot. Bonds3

About tert-butyl (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 140700542) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID140700542
Molecular FormulaC19H22N6O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Nametert-butyl (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2[nH]ncc2Oc2nc3cnccc3c(=O)[nH]2)C1
InChIInChI=1S/C19H22N6O4/c1-19(2,3)29-18(27)25-7-5-11(10-25)15-14(9-21-24-15)28-17-22-13-8-20-6-4-12(13)16(26)23-17/h4,6,8-9,11H,5,7,10H2,1-3H3,(H,21,24)(H,22,23,26)/t11-/m0/s1
InChIKeyYHQMAXXNJFMNKF-NSHDSACASA-N
XLogP2.56
TPSA126.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylic acid
CID 136644282
(3R)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylic acid
CID 136644270
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 3-[3-(aminomethyl)-4-pyridinyl]pyrrolidine-1-carboxylate
CID 115051214
tert-butyl 3-(5-methyl-2H-indazol-3-yl)pyrrolidine-1-carboxylate
CID 167016878
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 4-(2-methyl-4-oxo-3H-quinazolin-6-yl)piperidine-1-carboxylate
CID 166066269
tert-butyl 4-[2-[[2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-1-benzofuran-7-carbonyl]amino]ethyl]piperidine-1-carboxylate
CID 137152526
tert-butyl 3-(6-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 146204566
tert-butyl 3-[(3-chloro-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 172892748
tert-butyl 4-(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate
CID 136881552
tert-butyl 3-[4-(1,3-dioxolan-2-yl)-3-pyridinyl]azetidine-1-carboxylate
CID 168981233

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate (CID 140700542) is tert-butyl (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](c2[nH]ncc2Oc2nc3cnccc3c(=O)[nH]2)C1.
What is the InChIKey of tert-butyl (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is YHQMAXXNJFMNKF-NSHDSACASA-N. The full InChI is InChI=1S/C19H22N6O4/c1-19(2,3)29-18(27)25-7-5-11(10-25)15-14(9-21-24-15)28-17-22-13-8-20-6-4-12(13)16(26)23-17/h4,6,8-9,11H,5,7,10H2,1-3H3,(H,21,24)(H,22,23,26)/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140700542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).