5-(1-methylpyrazol-4-yl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine

C22H26N8O3 — CID 135129290

IUPAC5-(1-methylpyrazol-4-yl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine
SMILESCn1cc(-n2ccc3nc(Nc4cnn(C5CCOCC5)c4)nc(O[C@H]4CCOC4)c32)cn1
InChIInChI=1S/C22H26N8O3/c1-28-13-17(11-23-28)29-6-2-19-20(29)21(33-18-5-9-32-14-18)27-22(26-19)25-15-10-24-30(12-15)16-3-7-31-8-4-16/h2,6,10-13,16,18H,3-5,7-9,14H2,1H3,(H,25,26,27)/t18-/m0/s1
InChIKeyWPUGCYKMKZLTRZ-SFHVURJKSA-N
MW450.50 g/mol
LogP2.61
Rot. Bonds6

About 5-(1-methylpyrazol-4-yl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine

5-(1-methylpyrazol-4-yl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 135129290) has the molecular formula C22H26N8O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID135129290
Molecular FormulaC22H26N8O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Name5-(1-methylpyrazol-4-yl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine
SMILESCn1cc(-n2ccc3nc(Nc4cnn(C5CCOCC5)c4)nc(O[C@H]4CCOC4)c32)cn1
InChIInChI=1S/C22H26N8O3/c1-28-13-17(11-23-28)29-6-2-19-20(29)21(33-18-5-9-32-14-18)27-22(26-19)25-15-10-24-30(12-15)16-3-7-31-8-4-16/h2,6,10-13,16,18H,3-5,7-9,14H2,1H3,(H,25,26,27)/t18-/m0/s1
InChIKeyWPUGCYKMKZLTRZ-SFHVURJKSA-N
XLogP2.61
TPSA106.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-(1-methylpyrazol-4-yl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine (CID 135129290) is 5-(1-methylpyrazol-4-yl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine is Cn1cc(-n2ccc3nc(Nc4cnn(C5CCOCC5)c4)nc(O[C@H]4CCOC4)c32)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is WPUGCYKMKZLTRZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N8O3/c1-28-13-17(11-23-28)29-6-2-19-20(29)21(33-18-5-9-32-14-18)27-22(26-19)25-15-10-24-30(12-15)16-3-7-31-8-4-16/h2,6,10-13,16,18H,3-5,7-9,14H2,1H3,(H,25,26,27)/t18-/m0/s1.
What are the key properties of 5-(1-methylpyrazol-4-yl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine?
5-(1-methylpyrazol-4-yl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 450.50 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 135129290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).