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

C21H30N8O — CID 118436674

IUPAC5-[7-[(3S)-1,3-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)CCN(C)C1)CC2
InChIInChI=1S/C21H30N8O/c1-14-12-30-9-8-28(14)20-25-17(15-10-23-19(22)24-11-15)16-4-6-29(18(16)26-20)21(2)5-7-27(3)13-21/h10-11,14H,4-9,12-13H2,1-3H3,(H2,22,23,24)/t14-,21-/m0/s1
InChIKeyHQFNTQBRDAEADE-QKKBWIMNSA-N
MW410.53 g/mol
LogP1.20
Rot. Bonds3

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

5-[7-[(3S)-1,3-dimethylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 118436674) has the molecular formula C21H30N8O and a molecular weight of 410.53 g/mol. Its IUPAC name is 5-[7-[(3S)-1,3-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-[(3S)-1,3-dimethylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
PubChem CID118436674
Molecular FormulaC21H30N8O
Molecular Weight410.53 g/mol
Exact Mass410.25
IUPAC Name5-[7-[(3S)-1,3-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)CCN(C)C1)CC2
InChIInChI=1S/C21H30N8O/c1-14-12-30-9-8-28(14)20-25-17(15-10-23-19(22)24-11-15)16-4-6-29(18(16)26-20)21(2)5-7-27(3)13-21/h10-11,14H,4-9,12-13H2,1-3H3,(H2,22,23,24)/t14-,21-/m0/s1
InChIKeyHQFNTQBRDAEADE-QKKBWIMNSA-N
XLogP1.20
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[(3S)-1,3-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-[(3S)-1,3-dimethylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 118436674) is 5-[7-[(3S)-1,3-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-[(3S)-1,3-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-[(3S)-1,3-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)CCN(C)C1)CC2.
What is the InChIKey of 5-[7-[(3S)-1,3-dimethylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
The InChIKey is HQFNTQBRDAEADE-QKKBWIMNSA-N. The full InChI is InChI=1S/C21H30N8O/c1-14-12-30-9-8-28(14)20-25-17(15-10-23-19(22)24-11-15)16-4-6-29(18(16)26-20)21(2)5-7-27(3)13-21/h10-11,14H,4-9,12-13H2,1-3H3,(H2,22,23,24)/t14-,21-/m0/s1.
What are the key properties of 5-[7-[(3S)-1,3-dimethylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
5-[7-[(3S)-1,3-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 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(3S)-1,3-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 118436674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).