tert-butyl 2-chloro-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C22H25ClFN5O2 — CID 146405529

IUPACtert-butyl 2-chloro-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(Cl)nc2NCCc2c[nH]c3ccc(F)cc23)C1
InChIInChI=1S/C22H25ClFN5O2/c1-22(2,3)31-21(30)29-9-7-15-18(12-29)27-20(23)28-19(15)25-8-6-13-11-26-17-5-4-14(24)10-16(13)17/h4-5,10-11,26H,6-9,12H2,1-3H3,(H,25,27,28)
InChIKeyLRODVHFBNJHJGG-UHFFFAOYSA-N
MW445.93 g/mol
LogP4.70
Rot. Bonds4

About tert-butyl 2-chloro-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-chloro-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 146405529) has the molecular formula C22H25ClFN5O2 and a molecular weight of 445.93 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID146405529
Molecular FormulaC22H25ClFN5O2
Molecular Weight445.93 g/mol
Exact Mass445.17
IUPAC Nametert-butyl 2-chloro-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(Cl)nc2NCCc2c[nH]c3ccc(F)cc23)C1
InChIInChI=1S/C22H25ClFN5O2/c1-22(2,3)31-21(30)29-9-7-15-18(12-29)27-20(23)28-19(15)25-8-6-13-11-26-17-5-4-14(24)10-16(13)17/h4-5,10-11,26H,6-9,12H2,1-3H3,(H,25,27,28)
InChIKeyLRODVHFBNJHJGG-UHFFFAOYSA-N
XLogP4.70
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-chloro-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 146405529) is tert-butyl 2-chloro-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(nc(Cl)nc2NCCc2c[nH]c3ccc(F)cc23)C1.
What is the InChIKey of tert-butyl 2-chloro-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is LRODVHFBNJHJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O2/c1-22(2,3)31-21(30)29-9-7-15-18(12-29)27-20(23)28-19(15)25-8-6-13-11-26-17-5-4-14(24)10-16(13)17/h4-5,10-11,26H,6-9,12H2,1-3H3,(H,25,27,28).
What are the key properties of tert-butyl 2-chloro-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-chloro-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 445.93 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 146405529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).