1-[4-[[5-[6-(methylamino)-2-pyridinyl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one

C30H34N8O3 — CID 155564156

IUPAC1-[4-[[5-[6-(methylamino)-2-pyridinyl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cccc(NC)n4)c23)CC1
InChIInChI=1S/C30H34N8O3/c1-3-26(39)38-13-11-22(12-14-38)41-29-27-23(24-5-4-6-25(31-2)34-24)19-32-28(27)35-30(36-29)33-20-7-9-21(10-8-20)37-15-17-40-18-16-37/h3-10,19,22H,1,11-18H2,2H3,(H,31,34)(H2,32,33,35,36)
InChIKeyDYSBYULQVUKOBU-UHFFFAOYSA-N
MW554.66 g/mol
LogP4.20
Rot. Bonds8

About 1-[4-[[5-[6-(methylamino)-2-pyridinyl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one

1-[4-[[5-[6-(methylamino)-2-pyridinyl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155564156) has the molecular formula C30H34N8O3 and a molecular weight of 554.66 g/mol. Its IUPAC name is 1-[4-[[5-[6-(methylamino)-2-pyridinyl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[5-[6-(methylamino)-2-pyridinyl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
PubChem CID155564156
Molecular FormulaC30H34N8O3
Molecular Weight554.66 g/mol
Exact Mass554.28
IUPAC Name1-[4-[[5-[6-(methylamino)-2-pyridinyl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cccc(NC)n4)c23)CC1
InChIInChI=1S/C30H34N8O3/c1-3-26(39)38-13-11-22(12-14-38)41-29-27-23(24-5-4-6-25(31-2)34-24)19-32-28(27)35-30(36-29)33-20-7-9-21(10-8-20)37-15-17-40-18-16-37/h3-10,19,22H,1,11-18H2,2H3,(H,31,34)(H2,32,33,35,36)
InChIKeyDYSBYULQVUKOBU-UHFFFAOYSA-N
XLogP4.20
TPSA120.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.66
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[6-(methylamino)-2-pyridinyl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[5-[6-(methylamino)-2-pyridinyl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one (CID 155564156) is 1-[4-[[5-[6-(methylamino)-2-pyridinyl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[5-[6-(methylamino)-2-pyridinyl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[5-[6-(methylamino)-2-pyridinyl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cccc(NC)n4)c23)CC1.
What is the InChIKey of 1-[4-[[5-[6-(methylamino)-2-pyridinyl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is DYSBYULQVUKOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O3/c1-3-26(39)38-13-11-22(12-14-38)41-29-27-23(24-5-4-6-25(31-2)34-24)19-32-28(27)35-30(36-29)33-20-7-9-21(10-8-20)37-15-17-40-18-16-37/h3-10,19,22H,1,11-18H2,2H3,(H,31,34)(H2,32,33,35,36).
What are the key properties of 1-[4-[[5-[6-(methylamino)-2-pyridinyl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
1-[4-[[5-[6-(methylamino)-2-pyridinyl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 554.66 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[6-(methylamino)-2-pyridinyl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155564156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).