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

C26H29N7O — CID 121416706

IUPAC1-[(3R,4S)-1-methyl-4-(2-phenylethyl)pyrrolidin-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]4CCc4ccccc4)ncc32)ccn1
InChIInChI=1S/C26H29N7O/c1-18-12-22(10-11-27-18)33-24-15-28-25(13-21(24)14-29-33)31-26(34)30-23-17-32(2)16-20(23)9-8-19-6-4-3-5-7-19/h3-7,10-15,20,23H,8-9,16-17H2,1-2H3,(H2,28,30,31,34)/t20-,23-/m0/s1
InChIKeyDUGOFIFOYMMTMO-REWPJTCUSA-N
MW455.57 g/mol
LogP3.81
Rot. Bonds6

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

1-[(3R,4S)-1-methyl-4-(2-phenylethyl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121416706) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is 1-[(3R,4S)-1-methyl-4-(2-phenylethyl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-[(3R,4S)-1-methyl-4-(2-phenylethyl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121416706
Molecular FormulaC26H29N7O
Molecular Weight455.57 g/mol
Exact Mass455.24
IUPAC Name1-[(3R,4S)-1-methyl-4-(2-phenylethyl)pyrrolidin-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]4CCc4ccccc4)ncc32)ccn1
InChIInChI=1S/C26H29N7O/c1-18-12-22(10-11-27-18)33-24-15-28-25(13-21(24)14-29-33)31-26(34)30-23-17-32(2)16-20(23)9-8-19-6-4-3-5-7-19/h3-7,10-15,20,23H,8-9,16-17H2,1-2H3,(H2,28,30,31,34)/t20-,23-/m0/s1
InChIKeyDUGOFIFOYMMTMO-REWPJTCUSA-N
XLogP3.81
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3R,4S)-1-methyl-4-(2-phenylethyl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-methyl-4-(2-phenylethyl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-[(3R,4S)-1-methyl-4-(2-phenylethyl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121416706) is 1-[(3R,4S)-1-methyl-4-(2-phenylethyl)pyrrolidin-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)-1-methyl-4-(2-phenylethyl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-[(3R,4S)-1-methyl-4-(2-phenylethyl)pyrrolidin-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]4CCc4ccccc4)ncc32)ccn1.
What is the InChIKey of 1-[(3R,4S)-1-methyl-4-(2-phenylethyl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is DUGOFIFOYMMTMO-REWPJTCUSA-N. The full InChI is InChI=1S/C26H29N7O/c1-18-12-22(10-11-27-18)33-24-15-28-25(13-21(24)14-29-33)31-26(34)30-23-17-32(2)16-20(23)9-8-19-6-4-3-5-7-19/h3-7,10-15,20,23H,8-9,16-17H2,1-2H3,(H2,28,30,31,34)/t20-,23-/m0/s1.
What are the key properties of 1-[(3R,4S)-1-methyl-4-(2-phenylethyl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[(3R,4S)-1-methyl-4-(2-phenylethyl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 455.57 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-methyl-4-(2-phenylethyl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121416706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).