(5-amino-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C21H23N5O3 — CID 70817578

IUPAC(5-amino-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESNc1cncc(C(=O)c2cn(C3(COC4CCCCO4)CC3)c3ncncc23)c1
InChIInChI=1S/C21H23N5O3/c22-15-7-14(8-23-9-15)19(27)17-11-26(20-16(17)10-24-13-25-20)21(4-5-21)12-29-18-3-1-2-6-28-18/h7-11,13,18H,1-6,12,22H2
InChIKeyMAOVTEBJTFIKDP-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.67
Rot. Bonds6

About (5-amino-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone

(5-amino-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 70817578) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is (5-amino-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(5-amino-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID70817578
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name(5-amino-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESNc1cncc(C(=O)c2cn(C3(COC4CCCCO4)CC3)c3ncncc23)c1
InChIInChI=1S/C21H23N5O3/c22-15-7-14(8-23-9-15)19(27)17-11-26(20-16(17)10-24-13-25-20)21(4-5-21)12-29-18-3-1-2-6-28-18/h7-11,13,18H,1-6,12,22H2
InChIKeyMAOVTEBJTFIKDP-UHFFFAOYSA-N
XLogP2.67
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-amino-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of (5-amino-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 70817578) is (5-amino-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for (5-amino-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for (5-amino-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone is Nc1cncc(C(=O)c2cn(C3(COC4CCCCO4)CC3)c3ncncc23)c1.
What is the InChIKey of (5-amino-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is MAOVTEBJTFIKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c22-15-7-14(8-23-9-15)19(27)17-11-26(20-16(17)10-24-13-25-20)21(4-5-21)12-29-18-3-1-2-6-28-18/h7-11,13,18H,1-6,12,22H2.
What are the key properties of (5-amino-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
(5-amino-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 393.45 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 70817578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).