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

C24H33N9O2 — CID 118436677

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]-[(2S)-1-methylazetidin-2-yl]methanone
SMILESCN1CC[C@H]1C(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIInChI=1S/C24H33N9O2/c1-24(5-8-32(15-24)21(34)18-4-6-30(18)2)33-7-3-17-19(16-13-26-22(25)27-14-16)28-23(29-20(17)33)31-9-11-35-12-10-31/h13-14,18H,3-12,15H2,1-2H3,(H2,25,26,27)/t18-,24-/m0/s1
InChIKeyGZRYBUUWJIMOKT-UUOWRZLLSA-N
MW479.59 g/mol
LogP0.41
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]-[(2S)-1-methylazetidin-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]-[(2S)-1-methylazetidin-2-yl]methanone (PubChem CID 118436677) has the molecular formula C24H33N9O2 and a molecular weight of 479.59 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]-[(2S)-1-methylazetidin-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]-[(2S)-1-methylazetidin-2-yl]methanone
PubChem CID118436677
Molecular FormulaC24H33N9O2
Molecular Weight479.59 g/mol
Exact Mass479.28
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]-[(2S)-1-methylazetidin-2-yl]methanone
SMILESCN1CC[C@H]1C(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIInChI=1S/C24H33N9O2/c1-24(5-8-32(15-24)21(34)18-4-6-30(18)2)33-7-3-17-19(16-13-26-22(25)27-14-16)28-23(29-20(17)33)31-9-11-35-12-10-31/h13-14,18H,3-12,15H2,1-2H3,(H2,25,26,27)/t18-,24-/m0/s1
InChIKeyGZRYBUUWJIMOKT-UUOWRZLLSA-N
XLogP0.41
TPSA116.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 50.41
H-Bond Donors ≤ 51
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]-[(2S)-1-methylazetidin-2-yl]methanone with MolForge

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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]-[(2S)-1-methylazetidin-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]-[(2S)-1-methylazetidin-2-yl]methanone (CID 118436677) 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]-[(2S)-1-methylazetidin-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]-[(2S)-1-methylazetidin-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]-[(2S)-1-methylazetidin-2-yl]methanone is CN1CC[C@H]1C(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)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]-[(2S)-1-methylazetidin-2-yl]methanone?
The InChIKey is GZRYBUUWJIMOKT-UUOWRZLLSA-N. The full InChI is InChI=1S/C24H33N9O2/c1-24(5-8-32(15-24)21(34)18-4-6-30(18)2)33-7-3-17-19(16-13-26-22(25)27-14-16)28-23(29-20(17)33)31-9-11-35-12-10-31/h13-14,18H,3-12,15H2,1-2H3,(H2,25,26,27)/t18-,24-/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]-[(2S)-1-methylazetidin-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]-[(2S)-1-methylazetidin-2-yl]methanone has a molecular weight of 479.59 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 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]-[(2S)-1-methylazetidin-2-yl]methanone is sourced from PubChem (CID 118436677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).