1-[(2R)-2-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one

C18H21N7O3 — CID 89456908

IUPAC1-[(2R)-2-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCO[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]ccc23)C1
InChIInChI=1S/C18H21N7O3/c1-3-15(26)25-6-7-27-13(10-25)11-28-17-14-4-5-19-16(14)22-18(23-17)21-12-8-20-24(2)9-12/h3-5,8-9,13H,1,6-7,10-11H2,2H3,(H2,19,21,22,23)/t13-/m1/s1
InChIKeyDDMFABCNMOSNDE-CYBMUJFWSA-N
MW383.41 g/mol
LogP1.23
Rot. Bonds6

About 1-[(2R)-2-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one

1-[(2R)-2-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one (PubChem CID 89456908) has the molecular formula C18H21N7O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is 1-[(2R)-2-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one
PubChem CID89456908
Molecular FormulaC18H21N7O3
Molecular Weight383.41 g/mol
Exact Mass383.17
IUPAC Name1-[(2R)-2-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCO[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]ccc23)C1
InChIInChI=1S/C18H21N7O3/c1-3-15(26)25-6-7-27-13(10-25)11-28-17-14-4-5-19-16(14)22-18(23-17)21-12-8-20-24(2)9-12/h3-5,8-9,13H,1,6-7,10-11H2,2H3,(H2,19,21,22,23)/t13-/m1/s1
InChIKeyDDMFABCNMOSNDE-CYBMUJFWSA-N
XLogP1.23
TPSA110.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-2-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one (CID 89456908) is 1-[(2R)-2-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-2-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-2-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one is C=CC(=O)N1CCO[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]ccc23)C1.
What is the InChIKey of 1-[(2R)-2-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one?
The InChIKey is DDMFABCNMOSNDE-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21N7O3/c1-3-15(26)25-6-7-27-13(10-25)11-28-17-14-4-5-19-16(14)22-18(23-17)21-12-8-20-24(2)9-12/h3-5,8-9,13H,1,6-7,10-11H2,2H3,(H2,19,21,22,23)/t13-/m1/s1.
What are the key properties of 1-[(2R)-2-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one?
1-[(2R)-2-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one has a molecular weight of 383.41 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 89456908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).