3-[4-[[4-[2-hydroxyethyl(propyl)amino]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one

C26H29N5O4S — CID 167596376

IUPAC3-[4-[[4-[2-hydroxyethyl(propyl)amino]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
SMILESCCCN(CCO)c1ccnc(Nc2ccc(-c3csc4c(=O)cc(N5CCOCC5)oc34)cc2)n1
InChIInChI=1S/C26H29N5O4S/c1-2-9-30(10-13-32)22-7-8-27-26(29-22)28-19-5-3-18(4-6-19)20-17-36-25-21(33)16-23(35-24(20)25)31-11-14-34-15-12-31/h3-8,16-17,32H,2,9-15H2,1H3,(H,27,28,29)
InChIKeyAXRHJAJZDWYDKF-UHFFFAOYSA-N
MW507.62 g/mol
LogP4.10
Rot. Bonds9

About 3-[4-[[4-[2-hydroxyethyl(propyl)amino]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one

3-[4-[[4-[2-hydroxyethyl(propyl)amino]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one (PubChem CID 167596376) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is 3-[4-[[4-[2-hydroxyethyl(propyl)amino]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one.

Molecular Properties

Compound Name3-[4-[[4-[2-hydroxyethyl(propyl)amino]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
PubChem CID167596376
Molecular FormulaC26H29N5O4S
Molecular Weight507.62 g/mol
Exact Mass507.19
IUPAC Name3-[4-[[4-[2-hydroxyethyl(propyl)amino]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
SMILESCCCN(CCO)c1ccnc(Nc2ccc(-c3csc4c(=O)cc(N5CCOCC5)oc34)cc2)n1
InChIInChI=1S/C26H29N5O4S/c1-2-9-30(10-13-32)22-7-8-27-26(29-22)28-19-5-3-18(4-6-19)20-17-36-25-21(33)16-23(35-24(20)25)31-11-14-34-15-12-31/h3-8,16-17,32H,2,9-15H2,1H3,(H,27,28,29)
InChIKeyAXRHJAJZDWYDKF-UHFFFAOYSA-N
XLogP4.10
TPSA103.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[[4-[2-hydroxyethyl(propyl)amino]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one with MolForge

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Launch Full Analysis

Related Compounds

5-morpholin-4-yl-3-[4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]thieno[3,2-b]pyran-7-one
CID 158740173
3-methyl-N-[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]butanamide
CID 158638225
2-[[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]amino]acetamide
CID 146656493
2-[[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]amino]acetate
CID 157160803
3-[4-[[4-[3-methyl-4-(3-methylsulfonylpropyl)pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
CID 167634489
3-[4-[[4-[4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
CID 157069166
ethane;5-morpholin-4-yl-3-phenylthieno[3,2-b]pyran-7-one
CID 143839150
N-hydroxy-4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzamide
CID 118547301
2-N-(4-methylphenyl)-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112901166
5-morpholin-4-yl-3-(1H-pyrazol-5-yl)thieno[3,2-b]pyran-7-one
CID 118547303
ethane;5-morpholin-4-yl-3-(3-propanoylphenyl)thieno[3,2-b]pyran-7-one
CID 142505751
5-morpholin-4-yl-3-[4-(5-oxohept-6-enyl)phenyl]thieno[3,2-b]pyran-7-one
CID 157029185

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[2-hydroxyethyl(propyl)amino]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
The IUPAC name of 3-[4-[[4-[2-hydroxyethyl(propyl)amino]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one (CID 167596376) is 3-[4-[[4-[2-hydroxyethyl(propyl)amino]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one.
What is the SMILES notation for 3-[4-[[4-[2-hydroxyethyl(propyl)amino]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
The canonical SMILES for 3-[4-[[4-[2-hydroxyethyl(propyl)amino]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one is CCCN(CCO)c1ccnc(Nc2ccc(-c3csc4c(=O)cc(N5CCOCC5)oc34)cc2)n1.
What is the InChIKey of 3-[4-[[4-[2-hydroxyethyl(propyl)amino]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
The InChIKey is AXRHJAJZDWYDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-2-9-30(10-13-32)22-7-8-27-26(29-22)28-19-5-3-18(4-6-19)20-17-36-25-21(33)16-23(35-24(20)25)31-11-14-34-15-12-31/h3-8,16-17,32H,2,9-15H2,1H3,(H,27,28,29).
What are the key properties of 3-[4-[[4-[2-hydroxyethyl(propyl)amino]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
3-[4-[[4-[2-hydroxyethyl(propyl)amino]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one has a molecular weight of 507.62 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[2-hydroxyethyl(propyl)amino]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one is sourced from PubChem (CID 167596376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).