pyrrolidin-1-yl-[(3S)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]methanone

C21H30N6O — CID 95556169

IUPACpyrrolidin-1-yl-[(3S)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]methanone
SMILESO=C([C@H]1CCCN(C2CCN(c3ncnc4[nH]ccc34)CC2)C1)N1CCCC1
InChIInChI=1S/C21H30N6O/c28-21(26-9-1-2-10-26)16-4-3-11-27(14-16)17-6-12-25(13-7-17)20-18-5-8-22-19(18)23-15-24-20/h5,8,15-17H,1-4,6-7,9-14H2,(H,22,23,24)/t16-/m0/s1
InChIKeyJWYYMVBEWRECQL-INIZCTEOSA-N
MW382.51 g/mol
LogP2.26
Rot. Bonds3

About pyrrolidin-1-yl-[(3S)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]methanone

pyrrolidin-1-yl-[(3S)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]methanone (PubChem CID 95556169) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is pyrrolidin-1-yl-[(3S)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[(3S)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]methanone
PubChem CID95556169
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Namepyrrolidin-1-yl-[(3S)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]methanone
SMILESO=C([C@H]1CCCN(C2CCN(c3ncnc4[nH]ccc34)CC2)C1)N1CCCC1
InChIInChI=1S/C21H30N6O/c28-21(26-9-1-2-10-26)16-4-3-11-27(14-16)17-6-12-25(13-7-17)20-18-5-8-22-19(18)23-15-24-20/h5,8,15-17H,1-4,6-7,9-14H2,(H,22,23,24)/t16-/m0/s1
InChIKeyJWYYMVBEWRECQL-INIZCTEOSA-N
XLogP2.26
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

pyrrolidin-1-yl-[(3R)-1-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)piperidin-3-yl]methanone
CID 95558166
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidine-3-carbonitrile
CID 149307694
azepan-1-yl-[(3R)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone
CID 96567439
N-cyclopropyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 141448653
4-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 146084212
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethenamine;hydrochloride
CID 166509639
1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 146014294
(1-cyclopentylpiperidin-3-yl)-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 72940576
[1-[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56872253
[(3R)-1-[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95552222
N-(oxan-4-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 165431568
3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1H-imidazol-2-one
CID 174680205

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[(3S)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]methanone?
The IUPAC name of pyrrolidin-1-yl-[(3S)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]methanone (CID 95556169) is pyrrolidin-1-yl-[(3S)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[(3S)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[(3S)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]methanone is O=C([C@H]1CCCN(C2CCN(c3ncnc4[nH]ccc34)CC2)C1)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[(3S)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]methanone?
The InChIKey is JWYYMVBEWRECQL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30N6O/c28-21(26-9-1-2-10-26)16-4-3-11-27(14-16)17-6-12-25(13-7-17)20-18-5-8-22-19(18)23-15-24-20/h5,8,15-17H,1-4,6-7,9-14H2,(H,22,23,24)/t16-/m0/s1.
What are the key properties of pyrrolidin-1-yl-[(3S)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]methanone?
pyrrolidin-1-yl-[(3S)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]methanone has a molecular weight of 382.51 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[(3S)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]methanone is sourced from PubChem (CID 95556169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).