(3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone

C18H26N6O3 — CID 22282974

IUPAC(3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone
SMILESCC1CCN(C(=O)N2CC(O)C(O)C2)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C18H26N6O3/c1-11-4-6-23(18(27)24-8-14(25)15(26)9-24)7-13(11)22(2)17-12-3-5-19-16(12)20-10-21-17/h3,5,10-11,13-15,25-26H,4,6-9H2,1-2H3,(H,19,20,21)
InChIKeyIQTLZOZLURQFLT-UHFFFAOYSA-N
MW374.45 g/mol
LogP0.26
Rot. Bonds2

About (3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone

(3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone (PubChem CID 22282974) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is (3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone
PubChem CID22282974
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC Name(3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone
SMILESCC1CCN(C(=O)N2CC(O)C(O)C2)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C18H26N6O3/c1-11-4-6-23(18(27)24-8-14(25)15(26)9-24)7-13(11)22(2)17-12-3-5-19-16(12)20-10-21-17/h3,5,10-11,13-15,25-26H,4,6-9H2,1-2H3,(H,19,20,21)
InChIKeyIQTLZOZLURQFLT-UHFFFAOYSA-N
XLogP0.26
TPSA108.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid
CID 57434379
1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]piperidine-4-carboxylic acid
CID 22282931
N,4-dimethyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxamide
CID 68742122
2,2-dimethyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 53320251
2-methylpropyl (3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 67361459
tert-butyl 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanoate
CID 152646104
benzyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 68900587
1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 22282850
oxolan-3-yl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 68898431
tert-butyl N-[3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 67362835
1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(4-methylphenyl)sulfonylethanone
CID 22282829
4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[(4-methylsulfonylphenyl)methyl]piperidine-1-carboxamide
CID 68901754

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone?
The IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone (CID 22282974) is (3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone is CC1CCN(C(=O)N2CC(O)C(O)C2)CC1N(C)c1ncnc2[nH]ccc12.
What is the InChIKey of (3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone?
The InChIKey is IQTLZOZLURQFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-11-4-6-23(18(27)24-8-14(25)15(26)9-24)7-13(11)22(2)17-12-3-5-19-16(12)20-10-21-17/h3,5,10-11,13-15,25-26H,4,6-9H2,1-2H3,(H,19,20,21).
What are the key properties of (3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone?
(3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone has a molecular weight of 374.45 g/mol, XLogP of 0.26, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 22282974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).