1-[3-(dimethylamino)propyl]-3-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)urea

C21H29N7O2 — CID 137066414

IUPAC1-[3-(dimethylamino)propyl]-3-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)urea
SMILESCN(C)CCCNC(=O)Nc1cccc2nn3c(C4CCNCC4)cc(=O)[nH]c3c12
InChIInChI=1S/C21H29N7O2/c1-27(2)12-4-9-23-21(30)24-15-5-3-6-16-19(15)20-25-18(29)13-17(28(20)26-16)14-7-10-22-11-8-14/h3,5-6,13-14,22H,4,7-12H2,1-2H3,(H,25,29)(H2,23,24,30)
InChIKeyFRFFJXCFMCIBKX-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.72
Rot. Bonds6

About 1-[3-(dimethylamino)propyl]-3-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)urea

1-[3-(dimethylamino)propyl]-3-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)urea (PubChem CID 137066414) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)urea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)urea
PubChem CID137066414
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Name1-[3-(dimethylamino)propyl]-3-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)urea
SMILESCN(C)CCCNC(=O)Nc1cccc2nn3c(C4CCNCC4)cc(=O)[nH]c3c12
InChIInChI=1S/C21H29N7O2/c1-27(2)12-4-9-23-21(30)24-15-5-3-6-16-19(15)20-25-18(29)13-17(28(20)26-16)14-7-10-22-11-8-14/h3,5-6,13-14,22H,4,7-12H2,1-2H3,(H,25,29)(H2,23,24,30)
InChIKeyFRFFJXCFMCIBKX-UHFFFAOYSA-N
XLogP1.72
TPSA106.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)urea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)urea (CID 137066414) is 1-[3-(dimethylamino)propyl]-3-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)urea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)urea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)urea is CN(C)CCCNC(=O)Nc1cccc2nn3c(C4CCNCC4)cc(=O)[nH]c3c12.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)urea?
The InChIKey is FRFFJXCFMCIBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-27(2)12-4-9-23-21(30)24-15-5-3-6-16-19(15)20-25-18(29)13-17(28(20)26-16)14-7-10-22-11-8-14/h3,5-6,13-14,22H,4,7-12H2,1-2H3,(H,25,29)(H2,23,24,30).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)urea?
1-[3-(dimethylamino)propyl]-3-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)urea has a molecular weight of 411.51 g/mol, XLogP of 1.72, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)urea is sourced from PubChem (CID 137066414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).