Pyrazolo pyrimidine, 18

C24H30N8O4 — CID 25261231

IUPACmethyl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCNC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=NN3C4CCN(CC4)C(=O)OC)C(=N2)N5CCOCC5
InChIInChI=1S/C24H30N8O4/c1-25-23(33)27-17-5-3-16(4-6-17)20-28-21(30-11-13-36-14-12-30)19-15-26-32(22(19)29-20)18-7-9-31(10-8-18)24(34)35-2/h3-6,15,18H,7-14H2,1-2H3,(H2,25,27,33)
InChIKeyHRGYHCLHXQJDHS-UHFFFAOYSA-N
MW494.50 g/mol
LogP1.30
Rot. Bonds5

About Pyrazolo pyrimidine, 18

Pyrazolo pyrimidine, 18 (PubChem CID 25261231) has the molecular formula C24H30N8O4 and a molecular weight of 494.50 g/mol. Its IUPAC name is methyl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound NamePyrazolo pyrimidine, 18
PubChem CID25261231
Molecular FormulaC24H30N8O4
Molecular Weight494.50 g/mol
Exact Mass494.24
IUPAC Namemethyl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCNC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=NN3C4CCN(CC4)C(=O)OC)C(=N2)N5CCOCC5
InChIInChI=1S/C24H30N8O4/c1-25-23(33)27-17-5-3-16(4-6-17)20-28-21(30-11-13-36-14-12-30)19-15-26-32(22(19)29-20)18-7-9-31(10-8-18)24(34)35-2/h3-6,15,18H,7-14H2,1-2H3,(H2,25,27,33)
InChIKeyHRGYHCLHXQJDHS-UHFFFAOYSA-N
XLogP1.30
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity752

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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1-(4-(1-(1,4-Dioxaspiro(4.5)decan-8-yl)-4-(8-oxa-3-azabicyclo(3.2.1)octan-3-yl)pyrazolo(3,4-d)pyrimidin-6-yl)phenyl)-3-methylurea
CID 25260757
1-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
CID 25260915
1-(4-{4-Morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1h-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea
CID 44182308
Pyrazolo pyrimidine, 13
CID 44233160
Pyrazolo pyrimidine, 20
CID 44233388
Pyrazolo pyrimidine, 21
CID 44233389
Pyrazolo pyrimidine, 22
CID 44233390
Methyl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44233391

Frequently Asked Questions

What is the IUPAC name of Pyrazolo pyrimidine, 18?
The IUPAC name of Pyrazolo pyrimidine, 18 (CID 25261231) is methyl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for Pyrazolo pyrimidine, 18?
The canonical SMILES for Pyrazolo pyrimidine, 18 is CNC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=NN3C4CCN(CC4)C(=O)OC)C(=N2)N5CCOCC5.
What is the InChIKey of Pyrazolo pyrimidine, 18?
The InChIKey is HRGYHCLHXQJDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O4/c1-25-23(33)27-17-5-3-16(4-6-17)20-28-21(30-11-13-36-14-12-30)19-15-26-32(22(19)29-20)18-7-9-31(10-8-18)24(34)35-2/h3-6,15,18H,7-14H2,1-2H3,(H2,25,27,33).
What are the key properties of Pyrazolo pyrimidine, 18?
Pyrazolo pyrimidine, 18 has a molecular weight of 494.50 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Pyrazolo pyrimidine, 18 is sourced from PubChem (CID 25261231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).