5-[7-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

C20H26N8O — CID 118436071

IUPAC5-[7-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@]13CNC[C@@H]1C3)CC2
InChIInChI=1S/C20H26N8O/c1-12-10-29-5-4-27(12)19-25-16(13-7-23-18(21)24-8-13)15-2-3-28(17(15)26-19)20-6-14(20)9-22-11-20/h7-8,12,14,22H,2-6,9-11H2,1H3,(H2,21,23,24)/t12-,14-,20-/m0/s1
InChIKeyNNZOLRRAFSANRY-SIFORAMQSA-N
MW394.48 g/mol
LogP0.47
Rot. Bonds3

About 5-[7-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

5-[7-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 118436071) has the molecular formula C20H26N8O and a molecular weight of 394.48 g/mol. Its IUPAC name is 5-[7-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[7-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
PubChem CID118436071
Molecular FormulaC20H26N8O
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC Name5-[7-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@]13CNC[C@@H]1C3)CC2
InChIInChI=1S/C20H26N8O/c1-12-10-29-5-4-27(12)19-25-16(13-7-23-18(21)24-8-13)15-2-3-28(17(15)26-19)20-6-14(20)9-22-11-20/h7-8,12,14,22H,2-6,9-11H2,1H3,(H2,21,23,24)/t12-,14-,20-/m0/s1
InChIKeyNNZOLRRAFSANRY-SIFORAMQSA-N
XLogP0.47
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[7-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[7-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 118436071) is 5-[7-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[7-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[7-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@]13CNC[C@@H]1C3)CC2.
What is the InChIKey of 5-[7-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
The InChIKey is NNZOLRRAFSANRY-SIFORAMQSA-N. The full InChI is InChI=1S/C20H26N8O/c1-12-10-29-5-4-27(12)19-25-16(13-7-23-18(21)24-8-13)15-2-3-28(17(15)26-19)20-6-14(20)9-22-11-20/h7-8,12,14,22H,2-6,9-11H2,1H3,(H2,21,23,24)/t12-,14-,20-/m0/s1.
What are the key properties of 5-[7-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
5-[7-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 394.48 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 118436071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).