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

C23H28N10O2 — CID 118436183

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]-(1H-imidazol-2-yl)methanone
SMILESC[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)c2ncc[nH]2)C1
InChIInChI=1S/C23H28N10O2/c1-23(3-7-32(14-23)20(34)18-25-4-5-26-18)33-6-2-16-17(15-12-27-21(24)28-13-15)29-22(30-19(16)33)31-8-10-35-11-9-31/h4-5,12-13H,2-3,6-11,14H2,1H3,(H,25,26)(H2,24,27,28)/t23-/m0/s1
InChIKeyWUXCVKGZRCJZBZ-QHCPKHFHSA-N
MW476.55 g/mol
LogP0.74
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]-(1H-imidazol-2-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]-(1H-imidazol-2-yl)methanone (PubChem CID 118436183) has the molecular formula C23H28N10O2 and a molecular weight of 476.55 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]-(1H-imidazol-2-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]-(1H-imidazol-2-yl)methanone
PubChem CID118436183
Molecular FormulaC23H28N10O2
Molecular Weight476.55 g/mol
Exact Mass476.24
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]-(1H-imidazol-2-yl)methanone
SMILESC[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)c2ncc[nH]2)C1
InChIInChI=1S/C23H28N10O2/c1-23(3-7-32(14-23)20(34)18-25-4-5-26-18)33-6-2-16-17(15-12-27-21(24)28-13-15)29-22(30-19(16)33)31-8-10-35-11-9-31/h4-5,12-13H,2-3,6-11,14H2,1H3,(H,25,26)(H2,24,27,28)/t23-/m0/s1
InChIKeyWUXCVKGZRCJZBZ-QHCPKHFHSA-N
XLogP0.74
TPSA142.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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]-(1H-imidazol-2-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]-(1H-imidazol-2-yl)methanone (CID 118436183) 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]-(1H-imidazol-2-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]-(1H-imidazol-2-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]-(1H-imidazol-2-yl)methanone is C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)c2ncc[nH]2)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]-(1H-imidazol-2-yl)methanone?
The InChIKey is WUXCVKGZRCJZBZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H28N10O2/c1-23(3-7-32(14-23)20(34)18-25-4-5-26-18)33-6-2-16-17(15-12-27-21(24)28-13-15)29-22(30-19(16)33)31-8-10-35-11-9-31/h4-5,12-13H,2-3,6-11,14H2,1H3,(H,25,26)(H2,24,27,28)/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]-(1H-imidazol-2-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]-(1H-imidazol-2-yl)methanone has a molecular weight of 476.55 g/mol, XLogP of 0.74, 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]-(1H-imidazol-2-yl)methanone is sourced from PubChem (CID 118436183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).