propan-2-yl 6-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]pyridine-3-carboxylate

C20H22ClN5O3S — CID 86682125

IUPACpropan-2-yl 6-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1ccc(NCc2cc3nc(Cl)nc(N4CCOCC4)c3s2)nc1
InChIInChI=1S/C20H22ClN5O3S/c1-12(2)29-19(27)13-3-4-16(22-10-13)23-11-14-9-15-17(30-14)18(25-20(21)24-15)26-5-7-28-8-6-26/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,22,23)
InChIKeyBOSBNEDQPWTVAQ-UHFFFAOYSA-N
MW447.95 g/mol
LogP3.75
Rot. Bonds6

About propan-2-yl 6-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]pyridine-3-carboxylate

propan-2-yl 6-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]pyridine-3-carboxylate (PubChem CID 86682125) has the molecular formula C20H22ClN5O3S and a molecular weight of 447.95 g/mol. Its IUPAC name is propan-2-yl 6-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]pyridine-3-carboxylate
PubChem CID86682125
Molecular FormulaC20H22ClN5O3S
Molecular Weight447.95 g/mol
Exact Mass447.11
IUPAC Namepropan-2-yl 6-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1ccc(NCc2cc3nc(Cl)nc(N4CCOCC4)c3s2)nc1
InChIInChI=1S/C20H22ClN5O3S/c1-12(2)29-19(27)13-3-4-16(22-10-13)23-11-14-9-15-17(30-14)18(25-20(21)24-15)26-5-7-28-8-6-26/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,22,23)
InChIKeyBOSBNEDQPWTVAQ-UHFFFAOYSA-N
XLogP3.75
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 6-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]pyridine-3-carboxylate (CID 86682125) is propan-2-yl 6-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 6-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 6-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]pyridine-3-carboxylate is CC(C)OC(=O)c1ccc(NCc2cc3nc(Cl)nc(N4CCOCC4)c3s2)nc1.
What is the InChIKey of propan-2-yl 6-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]pyridine-3-carboxylate?
The InChIKey is BOSBNEDQPWTVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3S/c1-12(2)29-19(27)13-3-4-16(22-10-13)23-11-14-9-15-17(30-14)18(25-20(21)24-15)26-5-7-28-8-6-26/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,22,23).
What are the key properties of propan-2-yl 6-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]pyridine-3-carboxylate?
propan-2-yl 6-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]pyridine-3-carboxylate has a molecular weight of 447.95 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]pyridine-3-carboxylate is sourced from PubChem (CID 86682125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).