1-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea

C23H25N7O — CID 58506752

IUPAC1-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2cccc(Cc3nn(C(C)C)c4ncnc(N)c34)c2)c1
InChIInChI=1S/C23H25N7O/c1-14(2)30-22-20(21(24)25-13-26-22)19(29-30)12-16-7-5-9-18(11-16)28-23(31)27-17-8-4-6-15(3)10-17/h4-11,13-14H,12H2,1-3H3,(H2,24,25,26)(H2,27,28,31)
InChIKeyFLZKGLIFERACNO-UHFFFAOYSA-N
MW415.50 g/mol
LogP4.53
Rot. Bonds5

About 1-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea

1-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 58506752) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is 1-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea
PubChem CID58506752
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name1-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2cccc(Cc3nn(C(C)C)c4ncnc(N)c34)c2)c1
InChIInChI=1S/C23H25N7O/c1-14(2)30-22-20(21(24)25-13-26-22)19(29-30)12-16-7-5-9-18(11-16)28-23(31)27-17-8-4-6-15(3)10-17/h4-11,13-14H,12H2,1-3H3,(H2,24,25,26)(H2,27,28,31)
InChIKeyFLZKGLIFERACNO-UHFFFAOYSA-N
XLogP4.53
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea (CID 58506752) is 1-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2cccc(Cc3nn(C(C)C)c4ncnc(N)c34)c2)c1.
What is the InChIKey of 1-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is FLZKGLIFERACNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O/c1-14(2)30-22-20(21(24)25-13-26-22)19(29-30)12-16-7-5-9-18(11-16)28-23(31)27-17-8-4-6-15(3)10-17/h4-11,13-14H,12H2,1-3H3,(H2,24,25,26)(H2,27,28,31).
What are the key properties of 1-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea?
1-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 415.50 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 58506752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).