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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Related Compounds

N-[3-[[4-amino-1-(cyclopropylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methyl]phenyl]-3-methylbenzamide
CID 58506750
N-[3-[(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-methylbenzamide;1-[3-[(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea;N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-methylbenzamide;N-[4-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-methylbenzamide;N-[4-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-4-methylbenzamide;1-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea;methane
CID 158900073
7-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(3-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 178093038
1-tert-butyl-3-[(3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 24865390
1-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-3-(3-methylphenyl)propan-2-one
CID 161119312
(2S)-2-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]butanamide
CID 119287307
1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea
CID 6540015
N-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]prop-2-enamide
CID 155568028
1-[4-(4-amino-6-bromofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea
CID 10388406
4-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-methylbutanamide
CID 121423010
(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-(4-methylphenyl)methanone
CID 102252905
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea
CID 10095290

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).