[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(2,2,6,6-tetradeuteriomorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(1-methylcyclopropyl)methanone

C24H32N8O2 — CID 118444419

IUPAC[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(2,2,6,6-tetradeuteriomorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(1-methylcyclopropyl)methanone
SMILES[2H]C1([2H])CN(c2nc(-c3cnc(N)nc3)c3c(n2)N([C@@]2(C)CCN(C(=O)C4(C)CC4)C2)CC3)CC([2H])([2H])O1
InChIInChI=1S/C24H32N8O2/c1-23(4-5-23)20(33)31-8-6-24(2,15-31)32-7-3-17-18(16-13-26-21(25)27-14-16)28-22(29-19(17)32)30-9-11-34-12-10-30/h13-14H,3-12,15H2,1-2H3,(H2,25,26,27)/t24-/m0/s1/i11D2,12D2
InChIKeyROLFNMFERWVMML-GSMALUEXSA-N
MW468.60 g/mol
LogP1.51
Rot. Bonds4

About [(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(2,2,6,6-tetradeuteriomorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(1-methylcyclopropyl)methanone

[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(2,2,6,6-tetradeuteriomorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(1-methylcyclopropyl)methanone (PubChem CID 118444419) has the molecular formula C24H32N8O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is [(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(2,2,6,6-tetradeuteriomorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(1-methylcyclopropyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(2,2,6,6-tetradeuteriomorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(1-methylcyclopropyl)methanone
PubChem CID118444419
Molecular FormulaC24H32N8O2
Molecular Weight468.60 g/mol
Exact Mass468.29
IUPAC Name[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(2,2,6,6-tetradeuteriomorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(1-methylcyclopropyl)methanone
SMILES[2H]C1([2H])CN(c2nc(-c3cnc(N)nc3)c3c(n2)N([C@@]2(C)CCN(C(=O)C4(C)CC4)C2)CC3)CC([2H])([2H])O1
InChIInChI=1S/C24H32N8O2/c1-23(4-5-23)20(33)31-8-6-24(2,15-31)32-7-3-17-18(16-13-26-21(25)27-14-16)28-22(29-19(17)32)30-9-11-34-12-10-30/h13-14H,3-12,15H2,1-2H3,(H2,25,26,27)/t24-/m0/s1/i11D2,12D2
InChIKeyROLFNMFERWVMML-GSMALUEXSA-N
XLogP1.51
TPSA113.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(2,2,6,6-tetradeuteriomorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(1-methylcyclopropyl)methanone?
The IUPAC name of [(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(2,2,6,6-tetradeuteriomorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(1-methylcyclopropyl)methanone (CID 118444419) is [(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(2,2,6,6-tetradeuteriomorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(1-methylcyclopropyl)methanone.
What is the SMILES notation for [(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(2,2,6,6-tetradeuteriomorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(1-methylcyclopropyl)methanone?
The canonical SMILES for [(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(2,2,6,6-tetradeuteriomorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(1-methylcyclopropyl)methanone is [2H]C1([2H])CN(c2nc(-c3cnc(N)nc3)c3c(n2)N([C@@]2(C)CCN(C(=O)C4(C)CC4)C2)CC3)CC([2H])([2H])O1.
What is the InChIKey of [(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(2,2,6,6-tetradeuteriomorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(1-methylcyclopropyl)methanone?
The InChIKey is ROLFNMFERWVMML-GSMALUEXSA-N. The full InChI is InChI=1S/C24H32N8O2/c1-23(4-5-23)20(33)31-8-6-24(2,15-31)32-7-3-17-18(16-13-26-21(25)27-14-16)28-22(29-19(17)32)30-9-11-34-12-10-30/h13-14H,3-12,15H2,1-2H3,(H2,25,26,27)/t24-/m0/s1/i11D2,12D2.
What are the key properties of [(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(2,2,6,6-tetradeuteriomorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(1-methylcyclopropyl)methanone?
[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(2,2,6,6-tetradeuteriomorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(1-methylcyclopropyl)methanone has a molecular weight of 468.60 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(2,2,6,6-tetradeuteriomorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(1-methylcyclopropyl)methanone is sourced from PubChem (CID 118444419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).