5-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

C21H30N8O — CID 118436178

IUPAC5-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1(C)CCNCC1)CC2
InChIInChI=1S/C21H30N8O/c1-14-13-30-10-9-28(14)20-26-17(15-11-24-19(22)25-12-15)16-3-8-29(18(16)27-20)21(2)4-6-23-7-5-21/h11-12,14,23H,3-10,13H2,1-2H3,(H2,22,24,25)/t14-/m0/s1
InChIKeyTXRBIBXUQLNOSN-AWEZNQCLSA-N
MW410.53 g/mol
LogP1.25
Rot. Bonds3

About 5-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

5-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 118436178) has the molecular formula C21H30N8O and a molecular weight of 410.53 g/mol. Its IUPAC name is 5-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
PubChem CID118436178
Molecular FormulaC21H30N8O
Molecular Weight410.53 g/mol
Exact Mass410.25
IUPAC Name5-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1(C)CCNCC1)CC2
InChIInChI=1S/C21H30N8O/c1-14-13-30-10-9-28(14)20-26-17(15-11-24-19(22)25-12-15)16-3-8-29(18(16)27-20)21(2)4-6-23-7-5-21/h11-12,14,23H,3-10,13H2,1-2H3,(H2,22,24,25)/t14-/m0/s1
InChIKeyTXRBIBXUQLNOSN-AWEZNQCLSA-N
XLogP1.25
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-[2-(3-methylmorpholin-4-yl)-7-(3-methylpyrrolidin-3-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 123527783
5-[7-(3-methyl-1-methylsulfonylazetidin-3-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 123546027
3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylazetidine-1-sulfonamide
CID 118444402
5-[7-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine;hydrochloride
CID 118436070
1-[3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylazetidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 118436091
(2S)-2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]propan-1-one;hydrochloride
CID 118436194
5-[7-[(3S)-3-methylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 118436188
1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 118436693
(2R)-2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]butan-1-one;hydrochloride
CID 118436028
(2S)-2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one;hydrochloride
CID 118436448
2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3-hydroxy-2-methylpropan-1-one;hydrochloride
CID 118436158
5-[7-(3,3-difluorocyclopentyl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 123252555

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 118436178) is 5-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1(C)CCNCC1)CC2.
What is the InChIKey of 5-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
The InChIKey is TXRBIBXUQLNOSN-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H30N8O/c1-14-13-30-10-9-28(14)20-26-17(15-11-24-19(22)25-12-15)16-3-8-29(18(16)27-20)21(2)4-6-23-7-5-21/h11-12,14,23H,3-10,13H2,1-2H3,(H2,22,24,25)/t14-/m0/s1.
What are the key properties of 5-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
5-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 410.53 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 118436178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).