1-[(3R,4S)-4-cyclopropyl-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

C21H25N7O — CID 121416699

IUPAC1-[(3R,4S)-4-cyclopropyl-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@H]4CN(C)C[C@@H]4C4CC4)ncc32)ccn1
InChIInChI=1S/C21H25N7O/c1-13-7-16(5-6-22-13)28-19-10-23-20(8-15(19)9-24-28)26-21(29)25-18-12-27(2)11-17(18)14-3-4-14/h5-10,14,17-18H,3-4,11-12H2,1-2H3,(H2,23,25,26,29)/t17-,18+/m1/s1
InChIKeyJJKPUYBKFKFUTE-MSOLQXFVSA-N
MW391.48 g/mol
LogP2.59
Rot. Bonds4

About 1-[(3R,4S)-4-cyclopropyl-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

1-[(3R,4S)-4-cyclopropyl-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121416699) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-[(3R,4S)-4-cyclopropyl-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-[(3R,4S)-4-cyclopropyl-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121416699
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name1-[(3R,4S)-4-cyclopropyl-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@H]4CN(C)C[C@@H]4C4CC4)ncc32)ccn1
InChIInChI=1S/C21H25N7O/c1-13-7-16(5-6-22-13)28-19-10-23-20(8-15(19)9-24-28)26-21(29)25-18-12-27(2)11-17(18)14-3-4-14/h5-10,14,17-18H,3-4,11-12H2,1-2H3,(H2,23,25,26,29)/t17-,18+/m1/s1
InChIKeyJJKPUYBKFKFUTE-MSOLQXFVSA-N
XLogP2.59
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-cyclopropyl-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-[(3R,4S)-4-cyclopropyl-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121416699) is 1-[(3R,4S)-4-cyclopropyl-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.
What is the SMILES notation for 1-[(3R,4S)-4-cyclopropyl-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-[(3R,4S)-4-cyclopropyl-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is Cc1cc(-n2ncc3cc(NC(=O)N[C@H]4CN(C)C[C@@H]4C4CC4)ncc32)ccn1.
What is the InChIKey of 1-[(3R,4S)-4-cyclopropyl-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is JJKPUYBKFKFUTE-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H25N7O/c1-13-7-16(5-6-22-13)28-19-10-23-20(8-15(19)9-24-28)26-21(29)25-18-12-27(2)11-17(18)14-3-4-14/h5-10,14,17-18H,3-4,11-12H2,1-2H3,(H2,23,25,26,29)/t17-,18+/m1/s1.
What are the key properties of 1-[(3R,4S)-4-cyclopropyl-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[(3R,4S)-4-cyclopropyl-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 391.48 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-cyclopropyl-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121416699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).