1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C17H23N5O2 — CID 118115588

IUPAC1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(CCOC)c23)C1
InChIInChI=1S/C17H23N5O2/c1-3-14(23)22-7-4-5-13(10-22)21-17-15-12(6-8-24-2)9-18-16(15)19-11-20-17/h3,9,11,13H,1,4-8,10H2,2H3,(H2,18,19,20,21)/t13-/m1/s1
InChIKeyNPMGQKLTTYASDQ-CYBMUJFWSA-N
MW329.40 g/mol
LogP1.74
Rot. Bonds6

About 1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 118115588) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID118115588
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(CCOC)c23)C1
InChIInChI=1S/C17H23N5O2/c1-3-14(23)22-7-4-5-13(10-22)21-17-15-12(6-8-24-2)9-18-16(15)19-11-20-17/h3,9,11,13H,1,4-8,10H2,2H3,(H2,18,19,20,21)/t13-/m1/s1
InChIKeyNPMGQKLTTYASDQ-CYBMUJFWSA-N
XLogP1.74
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N,4-N-dimethyl-1-N-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine
CID 131839618
(3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one
CID 131839620
(3~{a}~{R},7~{a}~{S})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one
CID 131839621
Modzatinib
CID 146343907
methyl 4-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate
CID 137632095
4-N,4-N-dimethyl-1-N-[5-(oxan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine
CID 137637758
1-N,1-N,4-N-trimethyl-4-N-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine
CID 137639678
N,N-dimethyl-1-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperidine-4-carboxamide
CID 137643835
1-[4-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazin-1-yl]ethanone
CID 137645231
4-N,4-N-dimethyl-1-N-[5-(oxolan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine
CID 137646905
N,N-dimethyl-4-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxamide
CID 137658175
1-[4-[4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]piperazin-1-yl]ethanone
CID 162670248

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 118115588) is 1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(CCOC)c23)C1.
What is the InChIKey of 1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is NPMGQKLTTYASDQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-3-14(23)22-7-4-5-13(10-22)21-17-15-12(6-8-24-2)9-18-16(15)19-11-20-17/h3,9,11,13H,1,4-8,10H2,2H3,(H2,18,19,20,21)/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 329.40 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118115588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).