N-[6-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine

C21H17N7OS — CID 69275638

IUPACN-[6-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine
SMILESC1=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CCN(c2ncco2)C1
InChIInChI=1S/C21H17N7OS/c1-2-16-18(30-12-25-16)9-14(1)26-19-15-10-17(27-20(15)24-11-23-19)13-3-6-28(7-4-13)21-22-5-8-29-21/h1-3,5,8-12H,4,6-7H2,(H2,23,24,26,27)
InChIKeyHYBBDYOTTVAIJT-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.59
Rot. Bonds4

About N-[6-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine

N-[6-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine (PubChem CID 69275638) has the molecular formula C21H17N7OS and a molecular weight of 415.48 g/mol. Its IUPAC name is N-[6-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[6-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine
PubChem CID69275638
Molecular FormulaC21H17N7OS
Molecular Weight415.48 g/mol
Exact Mass415.12
IUPAC NameN-[6-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine
SMILESC1=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CCN(c2ncco2)C1
InChIInChI=1S/C21H17N7OS/c1-2-16-18(30-12-25-16)9-14(1)26-19-15-10-17(27-20(15)24-11-23-19)13-3-6-28(7-4-13)21-22-5-8-29-21/h1-3,5,8-12H,4,6-7H2,(H2,23,24,26,27)
InChIKeyHYBBDYOTTVAIJT-UHFFFAOYSA-N
XLogP4.59
TPSA95.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[6-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine?
The IUPAC name of N-[6-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine (CID 69275638) is N-[6-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[6-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[6-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine is C1=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CCN(c2ncco2)C1.
What is the InChIKey of N-[6-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine?
The InChIKey is HYBBDYOTTVAIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7OS/c1-2-16-18(30-12-25-16)9-14(1)26-19-15-10-17(27-20(15)24-11-23-19)13-3-6-28(7-4-13)21-22-5-8-29-21/h1-3,5,8-12H,4,6-7H2,(H2,23,24,26,27).
What are the key properties of N-[6-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine?
N-[6-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine has a molecular weight of 415.48 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 69275638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).