5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine

C22H21N9O2 — CID 135129230

IUPAC5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine
SMILESCn1cc(-n2ccc3nc(Nc4cnn(-c5cccnc5)c4)nc(O[C@H]4CCOC4)c32)cn1
InChIInChI=1S/C22H21N9O2/c1-29-13-17(11-24-29)30-7-4-19-20(30)21(33-18-5-8-32-14-18)28-22(27-19)26-15-9-25-31(12-15)16-3-2-6-23-10-16/h2-4,6-7,9-13,18H,5,8,14H2,1H3,(H,26,27,28)/t18-/m0/s1
InChIKeyULYAGAIXYDBONQ-SFHVURJKSA-N
MW443.47 g/mol
LogP2.65
Rot. Bonds6

About 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine

5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 135129230) has the molecular formula C22H21N9O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID135129230
Molecular FormulaC22H21N9O2
Molecular Weight443.47 g/mol
Exact Mass443.18
IUPAC Name5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine
SMILESCn1cc(-n2ccc3nc(Nc4cnn(-c5cccnc5)c4)nc(O[C@H]4CCOC4)c32)cn1
InChIInChI=1S/C22H21N9O2/c1-29-13-17(11-24-29)30-7-4-19-20(30)21(33-18-5-8-32-14-18)28-22(27-19)26-15-9-25-31(12-15)16-3-2-6-23-10-16/h2-4,6-7,9-13,18H,5,8,14H2,1H3,(H,26,27,28)/t18-/m0/s1
InChIKeyULYAGAIXYDBONQ-SFHVURJKSA-N
XLogP2.65
TPSA109.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[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)-4-[(3S)-oxolan-3-yl]oxy-N-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine (CID 135129230) is 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine is Cn1cc(-n2ccc3nc(Nc4cnn(-c5cccnc5)c4)nc(O[C@H]4CCOC4)c32)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is ULYAGAIXYDBONQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21N9O2/c1-29-13-17(11-24-29)30-7-4-19-20(30)21(33-18-5-8-32-14-18)28-22(27-19)26-15-9-25-31(12-15)16-3-2-6-23-10-16/h2-4,6-7,9-13,18H,5,8,14H2,1H3,(H,26,27,28)/t18-/m0/s1.
What are the key properties of 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine?
5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 443.47 g/mol, XLogP of 2.65, 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)-4-[(3S)-oxolan-3-yl]oxy-N-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 135129230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).