(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-carboxamide

C21H29N9O2 — CID 118444399

IUPAC(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-carboxamide
SMILESCNC(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIInChI=1S/C21H29N9O2/c1-21(4-6-29(13-21)20(31)23-2)30-5-3-15-16(14-11-24-18(22)25-12-14)26-19(27-17(15)30)28-7-9-32-10-8-28/h11-12H,3-10,13H2,1-2H3,(H,23,31)(H2,22,24,25)/t21-/m0/s1
InChIKeyPKWFIVJEKXKYLW-NRFANRHFSA-N
MW439.52 g/mol
LogP0.52
Rot. Bonds3

About (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-carboxamide

(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-carboxamide (PubChem CID 118444399) has the molecular formula C21H29N9O2 and a molecular weight of 439.52 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]-N,3-dimethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-carboxamide
PubChem CID118444399
Molecular FormulaC21H29N9O2
Molecular Weight439.52 g/mol
Exact Mass439.24
IUPAC Name(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-carboxamide
SMILESCNC(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIInChI=1S/C21H29N9O2/c1-21(4-6-29(13-21)20(31)23-2)30-5-3-15-16(14-11-24-18(22)25-12-14)26-19(27-17(15)30)28-7-9-32-10-8-28/h11-12H,3-10,13H2,1-2H3,(H,23,31)(H2,22,24,25)/t21-/m0/s1
InChIKeyPKWFIVJEKXKYLW-NRFANRHFSA-N
XLogP0.52
TPSA125.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-carboxamide 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]-N,3-dimethylpyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-carboxamide (CID 118444399) is (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-carboxamide.
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]-N,3-dimethylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-carboxamide is CNC(=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]-N,3-dimethylpyrrolidine-1-carboxamide?
The InChIKey is PKWFIVJEKXKYLW-NRFANRHFSA-N. The full InChI is InChI=1S/C21H29N9O2/c1-21(4-6-29(13-21)20(31)23-2)30-5-3-15-16(14-11-24-18(22)25-12-14)26-19(27-17(15)30)28-7-9-32-10-8-28/h11-12H,3-10,13H2,1-2H3,(H,23,31)(H2,22,24,25)/t21-/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]-N,3-dimethylpyrrolidine-1-carboxamide?
(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 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-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 118444399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).