[(1-methylpiperidin-4-yl)-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-7-yl)-phenylmethyl]urea

C19H23N7O2 — CID 70164213

IUPAC[(1-methylpiperidin-4-yl)-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-7-yl)-phenylmethyl]urea
SMILESCN1CCC(C(NC(N)=O)(c2ccccc2)n2cnc(=O)c3cn[nH]c32)CC1
InChIInChI=1S/C19H23N7O2/c1-25-9-7-14(8-10-25)19(23-18(20)28,13-5-3-2-4-6-13)26-12-21-17(27)15-11-22-24-16(15)26/h2-6,11-12,14H,7-10H2,1H3,(H,22,24)(H3,20,23,28)
InChIKeyBDZUASZHFAZDEH-UHFFFAOYSA-N
MW381.44 g/mol
LogP0.83
Rot. Bonds4

About [(1-methylpiperidin-4-yl)-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-7-yl)-phenylmethyl]urea

[(1-methylpiperidin-4-yl)-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-7-yl)-phenylmethyl]urea (PubChem CID 70164213) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is [(1-methylpiperidin-4-yl)-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-7-yl)-phenylmethyl]urea.

Molecular Properties

Compound Name[(1-methylpiperidin-4-yl)-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-7-yl)-phenylmethyl]urea
PubChem CID70164213
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name[(1-methylpiperidin-4-yl)-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-7-yl)-phenylmethyl]urea
SMILESCN1CCC(C(NC(N)=O)(c2ccccc2)n2cnc(=O)c3cn[nH]c32)CC1
InChIInChI=1S/C19H23N7O2/c1-25-9-7-14(8-10-25)19(23-18(20)28,13-5-3-2-4-6-13)26-12-21-17(27)15-11-22-24-16(15)26/h2-6,11-12,14H,7-10H2,1H3,(H,22,24)(H3,20,23,28)
InChIKeyBDZUASZHFAZDEH-UHFFFAOYSA-N
XLogP0.83
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1-methylpiperidin-4-yl)-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-7-yl)-phenylmethyl]urea?
The IUPAC name of [(1-methylpiperidin-4-yl)-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-7-yl)-phenylmethyl]urea (CID 70164213) is [(1-methylpiperidin-4-yl)-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-7-yl)-phenylmethyl]urea.
What is the SMILES notation for [(1-methylpiperidin-4-yl)-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-7-yl)-phenylmethyl]urea?
The canonical SMILES for [(1-methylpiperidin-4-yl)-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-7-yl)-phenylmethyl]urea is CN1CCC(C(NC(N)=O)(c2ccccc2)n2cnc(=O)c3cn[nH]c32)CC1.
What is the InChIKey of [(1-methylpiperidin-4-yl)-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-7-yl)-phenylmethyl]urea?
The InChIKey is BDZUASZHFAZDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-25-9-7-14(8-10-25)19(23-18(20)28,13-5-3-2-4-6-13)26-12-21-17(27)15-11-22-24-16(15)26/h2-6,11-12,14H,7-10H2,1H3,(H,22,24)(H3,20,23,28).
What are the key properties of [(1-methylpiperidin-4-yl)-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-7-yl)-phenylmethyl]urea?
[(1-methylpiperidin-4-yl)-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-7-yl)-phenylmethyl]urea has a molecular weight of 381.44 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-methylpiperidin-4-yl)-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-7-yl)-phenylmethyl]urea is sourced from PubChem (CID 70164213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).