N-[3-[2-[3-(morpholin-4-ylmethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclobutanecarboxamide

C25H32N6O2 — CID 66977802

IUPACN-[3-[2-[3-(morpholin-4-ylmethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclobutanecarboxamide
SMILESO=C(NCCCn1ccc2cnc(Nc3cccc(CN4CCOCC4)c3)nc21)C1CCC1
InChIInChI=1S/C25H32N6O2/c32-24(20-5-2-6-20)26-9-3-10-31-11-8-21-17-27-25(29-23(21)31)28-22-7-1-4-19(16-22)18-30-12-14-33-15-13-30/h1,4,7-8,11,16-17,20H,2-3,5-6,9-10,12-15,18H2,(H,26,32)(H,27,28,29)
InChIKeyTWPYVVZZLDOPKE-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.31
Rot. Bonds9

About N-[3-[2-[3-(morpholin-4-ylmethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclobutanecarboxamide

N-[3-[2-[3-(morpholin-4-ylmethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclobutanecarboxamide (PubChem CID 66977802) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[3-[2-[3-(morpholin-4-ylmethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[2-[3-(morpholin-4-ylmethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclobutanecarboxamide
PubChem CID66977802
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC NameN-[3-[2-[3-(morpholin-4-ylmethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclobutanecarboxamide
SMILESO=C(NCCCn1ccc2cnc(Nc3cccc(CN4CCOCC4)c3)nc21)C1CCC1
InChIInChI=1S/C25H32N6O2/c32-24(20-5-2-6-20)26-9-3-10-31-11-8-21-17-27-25(29-23(21)31)28-22-7-1-4-19(16-22)18-30-12-14-33-15-13-30/h1,4,7-8,11,16-17,20H,2-3,5-6,9-10,12-15,18H2,(H,26,32)(H,27,28,29)
InChIKeyTWPYVVZZLDOPKE-UHFFFAOYSA-N
XLogP3.31
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-(morpholin-4-ylmethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[2-[3-(morpholin-4-ylmethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclobutanecarboxamide (CID 66977802) is N-[3-[2-[3-(morpholin-4-ylmethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[2-[3-(morpholin-4-ylmethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[2-[3-(morpholin-4-ylmethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclobutanecarboxamide is O=C(NCCCn1ccc2cnc(Nc3cccc(CN4CCOCC4)c3)nc21)C1CCC1.
What is the InChIKey of N-[3-[2-[3-(morpholin-4-ylmethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclobutanecarboxamide?
The InChIKey is TWPYVVZZLDOPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c32-24(20-5-2-6-20)26-9-3-10-31-11-8-21-17-27-25(29-23(21)31)28-22-7-1-4-19(16-22)18-30-12-14-33-15-13-30/h1,4,7-8,11,16-17,20H,2-3,5-6,9-10,12-15,18H2,(H,26,32)(H,27,28,29).
What are the key properties of N-[3-[2-[3-(morpholin-4-ylmethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclobutanecarboxamide?
N-[3-[2-[3-(morpholin-4-ylmethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclobutanecarboxamide has a molecular weight of 448.57 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-(morpholin-4-ylmethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclobutanecarboxamide is sourced from PubChem (CID 66977802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).