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

C23H22N8O2 — CID 135129208

IUPAC5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-phenylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine
SMILESCn1cc(-n2ccc3nc(Nc4cnn(-c5ccccc5)c4)nc(O[C@H]4CCOC4)c32)cn1
InChIInChI=1S/C23H22N8O2/c1-29-14-18(12-24-29)30-9-7-20-21(30)22(33-19-8-10-32-15-19)28-23(27-20)26-16-11-25-31(13-16)17-5-3-2-4-6-17/h2-7,9,11-14,19H,8,10,15H2,1H3,(H,26,27,28)/t19-/m0/s1
InChIKeyCKBZAIBMONLAMN-IBGZPJMESA-N
MW442.48 g/mol
LogP3.25
Rot. Bonds6

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

5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-phenylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 135129208) has the molecular formula C23H22N8O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-phenylpyrazol-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-phenylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID135129208
Molecular FormulaC23H22N8O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Name5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-phenylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine
SMILESCn1cc(-n2ccc3nc(Nc4cnn(-c5ccccc5)c4)nc(O[C@H]4CCOC4)c32)cn1
InChIInChI=1S/C23H22N8O2/c1-29-14-18(12-24-29)30-9-7-20-21(30)22(33-19-8-10-32-15-19)28-23(27-20)26-16-11-25-31(13-16)17-5-3-2-4-6-17/h2-7,9,11-14,19H,8,10,15H2,1H3,(H,26,27,28)/t19-/m0/s1
InChIKeyCKBZAIBMONLAMN-IBGZPJMESA-N
XLogP3.25
TPSA96.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

6-(1,5-dimethyl-4-phenoxypyrazol-3-yl)-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 76071650
US11084823, Example 8
CID 135329588
US11084823, Example 27
CID 135329601
US11084823, Example 35
CID 149689403
6-(benzimidazol-1-yl)-N-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-pyridinyl]pyrimidin-4-amine
CID 134144030
6-(benzimidazol-1-yl)-N-[5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2-pyridinyl]pyrimidin-4-amine
CID 134153731
5-[7-ethoxy-1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]-N,N-diethylpyridin-2-amine
CID 166631766
N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine
CID 166633864
N-[1-(2-fluoroethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine
CID 135129251
US11084823, Example 9
CID 135329590
US11084823, Example 32
CID 135329622
US11084823, Example 40
CID 142429775

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-phenylpyrazol-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-phenylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine (CID 135129208) is 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-phenylpyrazol-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-phenylpyrazol-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-phenylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine is Cn1cc(-n2ccc3nc(Nc4cnn(-c5ccccc5)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-phenylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is CKBZAIBMONLAMN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22N8O2/c1-29-14-18(12-24-29)30-9-7-20-21(30)22(33-19-8-10-32-15-19)28-23(27-20)26-16-11-25-31(13-16)17-5-3-2-4-6-17/h2-7,9,11-14,19H,8,10,15H2,1H3,(H,26,27,28)/t19-/m0/s1.
What are the key properties of 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-phenylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine?
5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-phenylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 442.48 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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-phenylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 135129208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).