tert-butyl 4-[2-chloro-4-(dipropylamino)thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C22H31ClN4O2S — CID 88919086

IUPACtert-butyl 4-[2-chloro-4-(dipropylamino)thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCN(CCC)c1nc(Cl)nc2cc(C3=CCN(C(=O)OC(C)(C)C)CC3)sc12
InChIInChI=1S/C22H31ClN4O2S/c1-6-10-26(11-7-2)19-18-16(24-20(23)25-19)14-17(30-18)15-8-12-27(13-9-15)21(28)29-22(3,4)5/h8,14H,6-7,9-13H2,1-5H3
InChIKeyMHEBLYYSZXDVHU-UHFFFAOYSA-N
MW451.04 g/mol
LogP6.00
Rot. Bonds6

About tert-butyl 4-[2-chloro-4-(dipropylamino)thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-chloro-4-(dipropylamino)thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 88919086) has the molecular formula C22H31ClN4O2S and a molecular weight of 451.04 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-4-(dipropylamino)thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-4-(dipropylamino)thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID88919086
Molecular FormulaC22H31ClN4O2S
Molecular Weight451.04 g/mol
Exact Mass450.19
IUPAC Nametert-butyl 4-[2-chloro-4-(dipropylamino)thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCN(CCC)c1nc(Cl)nc2cc(C3=CCN(C(=O)OC(C)(C)C)CC3)sc12
InChIInChI=1S/C22H31ClN4O2S/c1-6-10-26(11-7-2)19-18-16(24-20(23)25-19)14-17(30-18)15-8-12-27(13-9-15)21(28)29-22(3,4)5/h8,14H,6-7,9-13H2,1-5H3
InChIKeyMHEBLYYSZXDVHU-UHFFFAOYSA-N
XLogP6.00
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.04
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-4-(dipropylamino)thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-4-(dipropylamino)thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 88919086) is tert-butyl 4-[2-chloro-4-(dipropylamino)thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-4-(dipropylamino)thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-4-(dipropylamino)thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCCN(CCC)c1nc(Cl)nc2cc(C3=CCN(C(=O)OC(C)(C)C)CC3)sc12.
What is the InChIKey of tert-butyl 4-[2-chloro-4-(dipropylamino)thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MHEBLYYSZXDVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O2S/c1-6-10-26(11-7-2)19-18-16(24-20(23)25-19)14-17(30-18)15-8-12-27(13-9-15)21(28)29-22(3,4)5/h8,14H,6-7,9-13H2,1-5H3.
What are the key properties of tert-butyl 4-[2-chloro-4-(dipropylamino)thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-chloro-4-(dipropylamino)thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 451.04 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-4-(dipropylamino)thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 88919086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).