[2-amino-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-(5-amino-3-pyridinyl)methanone

C21H26N6O3 — CID 70817708

IUPAC[2-amino-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-(5-amino-3-pyridinyl)methanone
SMILESCC(C)(COC1CCCCO1)n1cc(C(=O)c2cncc(N)c2)c2cnc(N)nc21
InChIInChI=1S/C21H26N6O3/c1-21(2,12-30-17-5-3-4-6-29-17)27-11-16(15-10-25-20(23)26-19(15)27)18(28)13-7-14(22)9-24-8-13/h7-11,17H,3-6,12,22H2,1-2H3,(H2,23,25,26)
InChIKeyVNXQILOKDPAQEN-UHFFFAOYSA-N
MW410.48 g/mol
LogP2.50
Rot. Bonds6

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

[2-amino-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-(5-amino-3-pyridinyl)methanone (PubChem CID 70817708) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is [2-amino-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-(5-amino-3-pyridinyl)methanone.

Molecular Properties

Compound Name[2-amino-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-(5-amino-3-pyridinyl)methanone
PubChem CID70817708
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name[2-amino-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-(5-amino-3-pyridinyl)methanone
SMILESCC(C)(COC1CCCCO1)n1cc(C(=O)c2cncc(N)c2)c2cnc(N)nc21
InChIInChI=1S/C21H26N6O3/c1-21(2,12-30-17-5-3-4-6-29-17)27-11-16(15-10-25-20(23)26-19(15)27)18(28)13-7-14(22)9-24-8-13/h7-11,17H,3-6,12,22H2,1-2H3,(H2,23,25,26)
InChIKeyVNXQILOKDPAQEN-UHFFFAOYSA-N
XLogP2.50
TPSA131.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-amino-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-(5-amino-3-pyridinyl)methanone?
The IUPAC name of [2-amino-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-(5-amino-3-pyridinyl)methanone (CID 70817708) is [2-amino-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-(5-amino-3-pyridinyl)methanone.
What is the SMILES notation for [2-amino-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-(5-amino-3-pyridinyl)methanone?
The canonical SMILES for [2-amino-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-(5-amino-3-pyridinyl)methanone is CC(C)(COC1CCCCO1)n1cc(C(=O)c2cncc(N)c2)c2cnc(N)nc21.
What is the InChIKey of [2-amino-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-(5-amino-3-pyridinyl)methanone?
The InChIKey is VNXQILOKDPAQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-21(2,12-30-17-5-3-4-6-29-17)27-11-16(15-10-25-20(23)26-19(15)27)18(28)13-7-14(22)9-24-8-13/h7-11,17H,3-6,12,22H2,1-2H3,(H2,23,25,26).
What are the key properties of [2-amino-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-(5-amino-3-pyridinyl)methanone?
[2-amino-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-(5-amino-3-pyridinyl)methanone has a molecular weight of 410.48 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-(5-amino-3-pyridinyl)methanone is sourced from PubChem (CID 70817708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).