N-[5-[4-(dimethylamino)phenyl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine

C23H26N6O2S — CID 155295205

IUPACN-[5-[4-(dimethylamino)phenyl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
SMILESCc1cc(Nc2nc(OC3CCOCC3)c3c(ccn3-c3ccc(N(C)C)cc3)n2)sn1
InChIInChI=1S/C23H26N6O2S/c1-15-14-20(32-27-15)25-23-24-19-8-11-29(17-6-4-16(5-7-17)28(2)3)21(19)22(26-23)31-18-9-12-30-13-10-18/h4-8,11,14,18H,9-10,12-13H2,1-3H3,(H,24,25,26)
InChIKeyPNQOIGQLUVBFNN-UHFFFAOYSA-N
MW450.57 g/mol
LogP4.55
Rot. Bonds6

About N-[5-[4-(dimethylamino)phenyl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine

N-[5-[4-(dimethylamino)phenyl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine (PubChem CID 155295205) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is N-[5-[4-(dimethylamino)phenyl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine.

Molecular Properties

Compound NameN-[5-[4-(dimethylamino)phenyl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
PubChem CID155295205
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC NameN-[5-[4-(dimethylamino)phenyl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
SMILESCc1cc(Nc2nc(OC3CCOCC3)c3c(ccn3-c3ccc(N(C)C)cc3)n2)sn1
InChIInChI=1S/C23H26N6O2S/c1-15-14-20(32-27-15)25-23-24-19-8-11-29(17-6-4-16(5-7-17)28(2)3)21(19)22(26-23)31-18-9-12-30-13-10-18/h4-8,11,14,18H,9-10,12-13H2,1-3H3,(H,24,25,26)
InChIKeyPNQOIGQLUVBFNN-UHFFFAOYSA-N
XLogP4.55
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(dimethylamino)phenyl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
The IUPAC name of N-[5-[4-(dimethylamino)phenyl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine (CID 155295205) is N-[5-[4-(dimethylamino)phenyl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine.
What is the SMILES notation for N-[5-[4-(dimethylamino)phenyl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
The canonical SMILES for N-[5-[4-(dimethylamino)phenyl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine is Cc1cc(Nc2nc(OC3CCOCC3)c3c(ccn3-c3ccc(N(C)C)cc3)n2)sn1.
What is the InChIKey of N-[5-[4-(dimethylamino)phenyl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
The InChIKey is PNQOIGQLUVBFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-15-14-20(32-27-15)25-23-24-19-8-11-29(17-6-4-16(5-7-17)28(2)3)21(19)22(26-23)31-18-9-12-30-13-10-18/h4-8,11,14,18H,9-10,12-13H2,1-3H3,(H,24,25,26).
What are the key properties of N-[5-[4-(dimethylamino)phenyl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
N-[5-[4-(dimethylamino)phenyl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine has a molecular weight of 450.57 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(dimethylamino)phenyl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine is sourced from PubChem (CID 155295205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).