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

C21H30N8O — CID 118436134

IUPAC5-[7-[(3R,4S)-3,4-dimethylpyrrolidin-3-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@@]1(C)CNC[C@@H]1C)CC2
InChIInChI=1S/C21H30N8O/c1-13-8-23-12-21(13,3)29-5-4-16-17(15-9-24-19(22)25-10-15)26-20(27-18(16)29)28-6-7-30-11-14(28)2/h9-10,13-14,23H,4-8,11-12H2,1-3H3,(H2,22,24,25)/t13-,14-,21-/m0/s1
InChIKeyPFQPLEZJFXDMRF-RXSFTSLZSA-N
MW410.53 g/mol
LogP1.10
Rot. Bonds3

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

5-[7-[(3R,4S)-3,4-dimethylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 118436134) has the molecular formula C21H30N8O and a molecular weight of 410.53 g/mol. Its IUPAC name is 5-[7-[(3R,4S)-3,4-dimethylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[7-[(3R,4S)-3,4-dimethylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
PubChem CID118436134
Molecular FormulaC21H30N8O
Molecular Weight410.53 g/mol
Exact Mass410.25
IUPAC Name5-[7-[(3R,4S)-3,4-dimethylpyrrolidin-3-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@@]1(C)CNC[C@@H]1C)CC2
InChIInChI=1S/C21H30N8O/c1-13-8-23-12-21(13,3)29-5-4-16-17(15-9-24-19(22)25-10-15)26-20(27-18(16)29)28-6-7-30-11-14(28)2/h9-10,13-14,23H,4-8,11-12H2,1-3H3,(H2,22,24,25)/t13-,14-,21-/m0/s1
InChIKeyPFQPLEZJFXDMRF-RXSFTSLZSA-N
XLogP1.10
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[7-[(3R,4S)-3,4-dimethylpyrrolidin-3-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-[(3R,4S)-3,4-dimethylpyrrolidin-3-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-[(3R,4S)-3,4-dimethylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 118436134) is 5-[7-[(3R,4S)-3,4-dimethylpyrrolidin-3-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-[(3R,4S)-3,4-dimethylpyrrolidin-3-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-[(3R,4S)-3,4-dimethylpyrrolidin-3-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@@]1(C)CNC[C@@H]1C)CC2.
What is the InChIKey of 5-[7-[(3R,4S)-3,4-dimethylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
The InChIKey is PFQPLEZJFXDMRF-RXSFTSLZSA-N. The full InChI is InChI=1S/C21H30N8O/c1-13-8-23-12-21(13,3)29-5-4-16-17(15-9-24-19(22)25-10-15)26-20(27-18(16)29)28-6-7-30-11-14(28)2/h9-10,13-14,23H,4-8,11-12H2,1-3H3,(H2,22,24,25)/t13-,14-,21-/m0/s1.
What are the key properties of 5-[7-[(3R,4S)-3,4-dimethylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
5-[7-[(3R,4S)-3,4-dimethylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 410.53 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(3R,4S)-3,4-dimethylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 118436134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).