tert-butyl 2-chloro-8-(cyanomethyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C19H26ClN5O3 — CID 86667309

IUPACtert-butyl 2-chloro-8-(cyanomethyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESC[C@H]1COCCN1c1nc(Cl)nc2c1CCN(C(=O)OC(C)(C)C)C2CC#N
InChIInChI=1S/C19H26ClN5O3/c1-12-11-27-10-9-24(12)16-13-6-8-25(18(26)28-19(2,3)4)14(5-7-21)15(13)22-17(20)23-16/h12,14H,5-6,8-11H2,1-4H3/t12-,14?/m0/s1
InChIKeyNMSSZWKCCHIAFD-NBFOIZRFSA-N
MW407.90 g/mol
LogP3.10
Rot. Bonds2

About tert-butyl 2-chloro-8-(cyanomethyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-chloro-8-(cyanomethyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 86667309) has the molecular formula C19H26ClN5O3 and a molecular weight of 407.90 g/mol. Its IUPAC name is tert-butyl 2-chloro-8-(cyanomethyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-8-(cyanomethyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID86667309
Molecular FormulaC19H26ClN5O3
Molecular Weight407.90 g/mol
Exact Mass407.17
IUPAC Nametert-butyl 2-chloro-8-(cyanomethyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESC[C@H]1COCCN1c1nc(Cl)nc2c1CCN(C(=O)OC(C)(C)C)C2CC#N
InChIInChI=1S/C19H26ClN5O3/c1-12-11-27-10-9-24(12)16-13-6-8-25(18(26)28-19(2,3)4)14(5-7-21)15(13)22-17(20)23-16/h12,14H,5-6,8-11H2,1-4H3/t12-,14?/m0/s1
InChIKeyNMSSZWKCCHIAFD-NBFOIZRFSA-N
XLogP3.10
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-chloro-8-(cyanomethyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

tert-butyl 2-chloro-4-(3-methylmorpholin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 87108094
tert-butyl (8R)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (8S)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 158860483
tert-butyl 3-(2-cyanoacetyl)morpholine-4-carboxylate
CID 76668092
2-chloro-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 87107658
tert-butyl 2-chloro-4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 175924132
tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(oxidoamino)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 59239607
tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59239183
tert-butyl (1S)-5-chloro-8-hydroxy-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156901607
tert-butyl 3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate
CID 123212695
1-[4-[8-(cyanomethyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 67175716
tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 66687179
tert-butyl (8S)-8-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 67176656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-8-(cyanomethyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-chloro-8-(cyanomethyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 86667309) is tert-butyl 2-chloro-8-(cyanomethyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-8-(cyanomethyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-8-(cyanomethyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is C[C@H]1COCCN1c1nc(Cl)nc2c1CCN(C(=O)OC(C)(C)C)C2CC#N.
What is the InChIKey of tert-butyl 2-chloro-8-(cyanomethyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is NMSSZWKCCHIAFD-NBFOIZRFSA-N. The full InChI is InChI=1S/C19H26ClN5O3/c1-12-11-27-10-9-24(12)16-13-6-8-25(18(26)28-19(2,3)4)14(5-7-21)15(13)22-17(20)23-16/h12,14H,5-6,8-11H2,1-4H3/t12-,14?/m0/s1.
What are the key properties of tert-butyl 2-chloro-8-(cyanomethyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-chloro-8-(cyanomethyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 407.90 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-8-(cyanomethyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 86667309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).