[(1R)-1-[(2R,5S)-1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]ethyl] formate

C17H21N5O3 — CID 122673999

IUPAC[(1R)-1-[(2R,5S)-1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]ethyl] formate
SMILESC=CC(=O)N1C[C@@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1[C@@H](C)OC=O
InChIInChI=1S/C17H21N5O3/c1-3-15(24)22-8-12(4-5-14(22)11(2)25-10-23)21-17-13-6-7-18-16(13)19-9-20-17/h3,6-7,9-12,14H,1,4-5,8H2,2H3,(H2,18,19,20,21)/t11-,12+,14-/m1/s1
InChIKeyHCJOCBZEASAQLZ-MBNYWOFBSA-N
MW343.39 g/mol
LogP1.48
Rot. Bonds6

About [(1R)-1-[(2R,5S)-1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]ethyl] formate

[(1R)-1-[(2R,5S)-1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]ethyl] formate (PubChem CID 122673999) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is [(1R)-1-[(2R,5S)-1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]ethyl] formate.

Molecular Properties

Compound Name[(1R)-1-[(2R,5S)-1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]ethyl] formate
PubChem CID122673999
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name[(1R)-1-[(2R,5S)-1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]ethyl] formate
SMILESC=CC(=O)N1C[C@@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1[C@@H](C)OC=O
InChIInChI=1S/C17H21N5O3/c1-3-15(24)22-8-12(4-5-14(22)11(2)25-10-23)21-17-13-6-7-18-16(13)19-9-20-17/h3,6-7,9-12,14H,1,4-5,8H2,2H3,(H2,18,19,20,21)/t11-,12+,14-/m1/s1
InChIKeyHCJOCBZEASAQLZ-MBNYWOFBSA-N
XLogP1.48
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
CID 155177833
N-[[1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]methyl]acetamide
CID 122683205
1-[(3S,5R)-3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
CID 118115718
1-[(5R)-3-hydroxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
CID 126764270
propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595525
1-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 118115469
3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid
CID 118116183
1-[1-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one
CID 118115804
2-[(4-methylcyclohexyl)amino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 56968326
1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]propan-1-one
CID 122568954
N-[1-(2-methylpropyl)piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 136522620
N-[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155773580

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2R,5S)-1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]ethyl] formate?
The IUPAC name of [(1R)-1-[(2R,5S)-1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]ethyl] formate (CID 122673999) is [(1R)-1-[(2R,5S)-1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]ethyl] formate.
What is the SMILES notation for [(1R)-1-[(2R,5S)-1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]ethyl] formate?
The canonical SMILES for [(1R)-1-[(2R,5S)-1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]ethyl] formate is C=CC(=O)N1C[C@@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1[C@@H](C)OC=O.
What is the InChIKey of [(1R)-1-[(2R,5S)-1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]ethyl] formate?
The InChIKey is HCJOCBZEASAQLZ-MBNYWOFBSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-3-15(24)22-8-12(4-5-14(22)11(2)25-10-23)21-17-13-6-7-18-16(13)19-9-20-17/h3,6-7,9-12,14H,1,4-5,8H2,2H3,(H2,18,19,20,21)/t11-,12+,14-/m1/s1.
What are the key properties of [(1R)-1-[(2R,5S)-1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]ethyl] formate?
[(1R)-1-[(2R,5S)-1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]ethyl] formate has a molecular weight of 343.39 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2R,5S)-1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]ethyl] formate is sourced from PubChem (CID 122673999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).