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

C23H28N8O2 — CID 135129337

IUPACN-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine
SMILESCn1cc(-n2ccc3nc(Nc4cnn(C5CCCCC5)c4)nc(O[C@H]4CCOC4)c32)cn1
InChIInChI=1S/C23H28N8O2/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/h7,9,11-14,17,19H,2-6,8,10,15H2,1H3,(H,26,27,28)/t19-/m0/s1
InChIKeyYNEYLJDMUCMDGN-IBGZPJMESA-N
MW448.53 g/mol
LogP3.77
Rot. Bonds6

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

N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 135129337) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID135129337
Molecular FormulaC23H28N8O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC NameN-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine
SMILESCn1cc(-n2ccc3nc(Nc4cnn(C5CCCCC5)c4)nc(O[C@H]4CCOC4)c32)cn1
InChIInChI=1S/C23H28N8O2/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/h7,9,11-14,17,19H,2-6,8,10,15H2,1H3,(H,26,27,28)/t19-/m0/s1
InChIKeyYNEYLJDMUCMDGN-IBGZPJMESA-N
XLogP3.77
TPSA96.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

US11084823, Example 34
CID 142429756
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
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 36
CID 135329623
US11084823, Example 40
CID 142429775
N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642518
N-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642776
US11084823, Example 3
CID 135329569
US11084823, Example 6
CID 135329595

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine (CID 135129337) is N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine is Cn1cc(-n2ccc3nc(Nc4cnn(C5CCCCC5)c4)nc(O[C@H]4CCOC4)c32)cn1.
What is the InChIKey of N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is YNEYLJDMUCMDGN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N8O2/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/h7,9,11-14,17,19H,2-6,8,10,15H2,1H3,(H,26,27,28)/t19-/m0/s1.
What are the key properties of N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine?
N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 448.53 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 135129337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).