1-[2-[4-(1,4-oxazepan-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]diazinan-1-yl]prop-2-en-1-one

C23H28N8O2S — CID 123277353

IUPAC1-[2-[4-(1,4-oxazepan-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]diazinan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCCN1c1nc(CN2CCCOCC2)cc(Nc2nc3cccnc3s2)n1
InChIInChI=1S/C23H28N8O2S/c1-2-20(32)30-10-3-4-11-31(30)22-25-17(16-29-9-6-13-33-14-12-29)15-19(27-22)28-23-26-18-7-5-8-24-21(18)34-23/h2,5,7-8,15H,1,3-4,6,9-14,16H2,(H,25,26,27,28)
InChIKeyASKLRDPKTKCOLV-UHFFFAOYSA-N
MW480.60 g/mol
LogP2.98
Rot. Bonds6

About 1-[2-[4-(1,4-oxazepan-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]diazinan-1-yl]prop-2-en-1-one

1-[2-[4-(1,4-oxazepan-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]diazinan-1-yl]prop-2-en-1-one (PubChem CID 123277353) has the molecular formula C23H28N8O2S and a molecular weight of 480.60 g/mol. Its IUPAC name is 1-[2-[4-(1,4-oxazepan-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]diazinan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[4-(1,4-oxazepan-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]diazinan-1-yl]prop-2-en-1-one
PubChem CID123277353
Molecular FormulaC23H28N8O2S
Molecular Weight480.60 g/mol
Exact Mass480.21
IUPAC Name1-[2-[4-(1,4-oxazepan-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]diazinan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCCN1c1nc(CN2CCCOCC2)cc(Nc2nc3cccnc3s2)n1
InChIInChI=1S/C23H28N8O2S/c1-2-20(32)30-10-3-4-11-31(30)22-25-17(16-29-9-6-13-33-14-12-29)15-19(27-22)28-23-26-18-7-5-8-24-21(18)34-23/h2,5,7-8,15H,1,3-4,6,9-14,16H2,(H,25,26,27,28)
InChIKeyASKLRDPKTKCOLV-UHFFFAOYSA-N
XLogP2.98
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-[4-(1,4-oxazepan-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]diazinan-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1,4-oxazepan-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]diazinan-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[4-(1,4-oxazepan-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]diazinan-1-yl]prop-2-en-1-one (CID 123277353) is 1-[2-[4-(1,4-oxazepan-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]diazinan-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[4-(1,4-oxazepan-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]diazinan-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[4-(1,4-oxazepan-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]diazinan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCCN1c1nc(CN2CCCOCC2)cc(Nc2nc3cccnc3s2)n1.
What is the InChIKey of 1-[2-[4-(1,4-oxazepan-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]diazinan-1-yl]prop-2-en-1-one?
The InChIKey is ASKLRDPKTKCOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O2S/c1-2-20(32)30-10-3-4-11-31(30)22-25-17(16-29-9-6-13-33-14-12-29)15-19(27-22)28-23-26-18-7-5-8-24-21(18)34-23/h2,5,7-8,15H,1,3-4,6,9-14,16H2,(H,25,26,27,28).
What are the key properties of 1-[2-[4-(1,4-oxazepan-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]diazinan-1-yl]prop-2-en-1-one?
1-[2-[4-(1,4-oxazepan-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]diazinan-1-yl]prop-2-en-1-one has a molecular weight of 480.60 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1,4-oxazepan-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]diazinan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123277353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).