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

C23H31N9O2 — CID 118436042

IUPAC[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(azetidin-3-yl)methanone
SMILESC[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)C2CNC2)C1
InChIInChI=1S/C23H31N9O2/c1-23(3-5-31(14-23)20(33)16-10-25-11-16)32-4-2-17-18(15-12-26-21(24)27-13-15)28-22(29-19(17)32)30-6-8-34-9-7-30/h12-13,16,25H,2-11,14H2,1H3,(H2,24,26,27)/t23-/m0/s1
InChIKeyVKHJFKVLUCPKMG-QHCPKHFHSA-N
MW465.56 g/mol
LogP-0.07
Rot. Bonds4

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

[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(azetidin-3-yl)methanone (PubChem CID 118436042) has the molecular formula C23H31N9O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is [(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(azetidin-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(azetidin-3-yl)methanone
PubChem CID118436042
Molecular FormulaC23H31N9O2
Molecular Weight465.56 g/mol
Exact Mass465.26
IUPAC Name[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(azetidin-3-yl)methanone
SMILESC[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)C2CNC2)C1
InChIInChI=1S/C23H31N9O2/c1-23(3-5-31(14-23)20(33)16-10-25-11-16)32-4-2-17-18(15-12-26-21(24)27-13-15)28-22(29-19(17)32)30-6-8-34-9-7-30/h12-13,16,25H,2-11,14H2,1H3,(H2,24,26,27)/t23-/m0/s1
InChIKeyVKHJFKVLUCPKMG-QHCPKHFHSA-N
XLogP-0.07
TPSA125.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(azetidin-3-yl)methanone with MolForge

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Related Compounds

tert-butyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate
CID 118436056
(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide
CID 118444235
2-amino-1-[(3S)-3-{4-(2-aminopyrimidin-5-yl)-2[(3S)-3-methylmorpholin-4-yl]-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 118436034
1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 118436155
2-amino-1-{(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl}-2-methylpropan-1-one
CID 118436351
1-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]ethanone
CID 118436386
1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 118436453
5-[7-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 118444218
methyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 118444228
(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-carboxamide
CID 118444231
5-[7-[(3S)-3-methyl-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 118444335
(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-sulfonamide
CID 118444359

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(azetidin-3-yl)methanone?
The IUPAC name of [(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(azetidin-3-yl)methanone (CID 118436042) is [(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(azetidin-3-yl)methanone.
What is the SMILES notation for [(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(azetidin-3-yl)methanone?
The canonical SMILES for [(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(azetidin-3-yl)methanone is C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)C2CNC2)C1.
What is the InChIKey of [(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(azetidin-3-yl)methanone?
The InChIKey is VKHJFKVLUCPKMG-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H31N9O2/c1-23(3-5-31(14-23)20(33)16-10-25-11-16)32-4-2-17-18(15-12-26-21(24)27-13-15)28-22(29-19(17)32)30-6-8-34-9-7-30/h12-13,16,25H,2-11,14H2,1H3,(H2,24,26,27)/t23-/m0/s1.
What are the key properties of [(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(azetidin-3-yl)methanone?
[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(azetidin-3-yl)methanone has a molecular weight of 465.56 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(azetidin-3-yl)methanone is sourced from PubChem (CID 118436042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).