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

C22H27N9O2 — CID 154827154

IUPAC5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine
SMILESCn1cc(-n2ccc3nc(Nc4cnn(C5CCNCC5)c4)nc(O[C@H]4CCOC4)c32)cn1
InChIInChI=1S/C22H27N9O2/c1-29-13-17(11-24-29)30-8-4-19-20(30)21(33-18-5-9-32-14-18)28-22(27-19)26-15-10-25-31(12-15)16-2-6-23-7-3-16/h4,8,10-13,16,18,23H,2-3,5-7,9,14H2,1H3,(H,26,27,28)/t18-/m0/s1
InChIKeyQUGCZZMIESLIBE-SFHVURJKSA-N
MW449.52 g/mol
LogP2.19
Rot. Bonds6

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

5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 154827154) has the molecular formula C22H27N9O2 and a molecular weight of 449.52 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-piperidin-4-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-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID154827154
Molecular FormulaC22H27N9O2
Molecular Weight449.52 g/mol
Exact Mass449.23
IUPAC Name5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine
SMILESCn1cc(-n2ccc3nc(Nc4cnn(C5CCNCC5)c4)nc(O[C@H]4CCOC4)c32)cn1
InChIInChI=1S/C22H27N9O2/c1-29-13-17(11-24-29)30-8-4-19-20(30)21(33-18-5-9-32-14-18)28-22(27-19)26-15-10-25-31(12-15)16-2-6-23-7-3-16/h4,8,10-13,16,18,23H,2-3,5-7,9,14H2,1H3,(H,26,27,28)/t18-/m0/s1
InChIKeyQUGCZZMIESLIBE-SFHVURJKSA-N
XLogP2.19
TPSA108.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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-piperidin-4-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-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine (CID 154827154) is 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-piperidin-4-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-piperidin-4-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-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine is Cn1cc(-n2ccc3nc(Nc4cnn(C5CCNCC5)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-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is QUGCZZMIESLIBE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N9O2/c1-29-13-17(11-24-29)30-8-4-19-20(30)21(33-18-5-9-32-14-18)28-22(27-19)26-15-10-25-31(12-15)16-2-6-23-7-3-16/h4,8,10-13,16,18,23H,2-3,5-7,9,14H2,1H3,(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-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine?
5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 449.52 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 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-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 154827154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).