6-[4-(morpholin-4-ylmethyl)phenyl]-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C22H27N5O2 — CID 171513207

IUPAC6-[4-(morpholin-4-ylmethyl)phenyl]-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESc1nc(NC2CCOCC2)c2cc(-c3ccc(CN4CCOCC4)cc3)[nH]c2n1
InChIInChI=1S/C22H27N5O2/c1-3-17(4-2-16(1)14-27-7-11-29-12-8-27)20-13-19-21(23-15-24-22(19)26-20)25-18-5-9-28-10-6-18/h1-4,13,15,18H,5-12,14H2,(H2,23,24,25,26)
InChIKeyNUWPHEZZNOUDSP-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.05
Rot. Bonds5

About 6-[4-(morpholin-4-ylmethyl)phenyl]-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

6-[4-(morpholin-4-ylmethyl)phenyl]-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 171513207) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 6-[4-(morpholin-4-ylmethyl)phenyl]-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(morpholin-4-ylmethyl)phenyl]-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID171513207
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name6-[4-(morpholin-4-ylmethyl)phenyl]-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESc1nc(NC2CCOCC2)c2cc(-c3ccc(CN4CCOCC4)cc3)[nH]c2n1
InChIInChI=1S/C22H27N5O2/c1-3-17(4-2-16(1)14-27-7-11-29-12-8-27)20-13-19-21(23-15-24-22(19)26-20)25-18-5-9-28-10-6-18/h1-4,13,15,18H,5-12,14H2,(H2,23,24,25,26)
InChIKeyNUWPHEZZNOUDSP-UHFFFAOYSA-N
XLogP3.05
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(morpholin-4-ylmethyl)phenyl]-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-[4-(morpholin-4-ylmethyl)phenyl]-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 171513207) is 6-[4-(morpholin-4-ylmethyl)phenyl]-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[4-(morpholin-4-ylmethyl)phenyl]-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-[4-(morpholin-4-ylmethyl)phenyl]-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is c1nc(NC2CCOCC2)c2cc(-c3ccc(CN4CCOCC4)cc3)[nH]c2n1.
What is the InChIKey of 6-[4-(morpholin-4-ylmethyl)phenyl]-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is NUWPHEZZNOUDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-3-17(4-2-16(1)14-27-7-11-29-12-8-27)20-13-19-21(23-15-24-22(19)26-20)25-18-5-9-28-10-6-18/h1-4,13,15,18H,5-12,14H2,(H2,23,24,25,26).
What are the key properties of 6-[4-(morpholin-4-ylmethyl)phenyl]-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
6-[4-(morpholin-4-ylmethyl)phenyl]-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 393.49 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(morpholin-4-ylmethyl)phenyl]-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 171513207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).