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

C22H32N10O — CID 118436166

IUPAC(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide
SMILESC/N=C(\N)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOC[C@@H]4C)nc32)C1
InChIInChI=1S/C22H32N10O/c1-14-12-33-9-8-31(14)21-28-17(15-10-26-19(23)27-11-15)16-4-6-32(18(16)29-21)22(2)5-7-30(13-22)20(24)25-3/h10-11,14H,4-9,12-13H2,1-3H3,(H2,24,25)(H2,23,26,27)/t14-,22-/m0/s1
InChIKeyIJUQTRQWKMWAGM-FPTDNZKUSA-N
MW452.57 g/mol
LogP0.51
Rot. Bonds3

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

(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide (PubChem CID 118436166) has the molecular formula C22H32N10O and a molecular weight of 452.57 g/mol. Its IUPAC name is (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide
PubChem CID118436166
Molecular FormulaC22H32N10O
Molecular Weight452.57 g/mol
Exact Mass452.28
IUPAC Name(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide
SMILESC/N=C(\N)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOC[C@@H]4C)nc32)C1
InChIInChI=1S/C22H32N10O/c1-14-12-33-9-8-31(14)21-28-17(15-10-26-19(23)27-11-15)16-4-6-32(18(16)29-21)22(2)5-7-30(13-22)20(24)25-3/h10-11,14H,4-9,12-13H2,1-3H3,(H2,24,25)(H2,23,26,27)/t14-,22-/m0/s1
InChIKeyIJUQTRQWKMWAGM-FPTDNZKUSA-N
XLogP0.51
TPSA134.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide?
The IUPAC name of (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide (CID 118436166) is (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide.
What is the SMILES notation for (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide?
The canonical SMILES for (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide is C/N=C(\N)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOC[C@@H]4C)nc32)C1.
What is the InChIKey of (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide?
The InChIKey is IJUQTRQWKMWAGM-FPTDNZKUSA-N. The full InChI is InChI=1S/C22H32N10O/c1-14-12-33-9-8-31(14)21-28-17(15-10-26-19(23)27-11-15)16-4-6-32(18(16)29-21)22(2)5-7-30(13-22)20(24)25-3/h10-11,14H,4-9,12-13H2,1-3H3,(H2,24,25)(H2,23,26,27)/t14-,22-/m0/s1.
What are the key properties of (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide?
(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide has a molecular weight of 452.57 g/mol, XLogP of 0.51, 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-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 118436166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).