1-propan-2-yl-3-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

C21H35N7O — CID 40779823

IUPAC1-propan-2-yl-3-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCC(C)NC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H35N7O/c1-16(2)25-21(29)24-13-19-12-17-4-7-28(19)15-18(17)14-26-8-10-27(11-9-26)20-22-5-3-6-23-20/h3,5-6,16-19H,4,7-15H2,1-2H3,(H2,24,25,29)/t17-,18-,19+/m0/s1
InChIKeyIXMILSWPHDWKLM-GBESFXJTSA-N
MW401.56 g/mol
LogP1.02
Rot. Bonds6

About 1-propan-2-yl-3-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

1-propan-2-yl-3-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 40779823) has the molecular formula C21H35N7O and a molecular weight of 401.56 g/mol. Its IUPAC name is 1-propan-2-yl-3-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-propan-2-yl-3-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID40779823
Molecular FormulaC21H35N7O
Molecular Weight401.56 g/mol
Exact Mass401.29
IUPAC Name1-propan-2-yl-3-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCC(C)NC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H35N7O/c1-16(2)25-21(29)24-13-19-12-17-4-7-28(19)15-18(17)14-26-8-10-27(11-9-26)20-22-5-3-6-23-20/h3,5-6,16-19H,4,7-15H2,1-2H3,(H2,24,25,29)/t17-,18-,19+/m0/s1
InChIKeyIXMILSWPHDWKLM-GBESFXJTSA-N
XLogP1.02
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 1-propan-2-yl-3-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 40779823) is 1-propan-2-yl-3-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-propan-2-yl-3-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-propan-2-yl-3-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is CC(C)NC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-propan-2-yl-3-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is IXMILSWPHDWKLM-GBESFXJTSA-N. The full InChI is InChI=1S/C21H35N7O/c1-16(2)25-21(29)24-13-19-12-17-4-7-28(19)15-18(17)14-26-8-10-27(11-9-26)20-22-5-3-6-23-20/h3,5-6,16-19H,4,7-15H2,1-2H3,(H2,24,25,29)/t17-,18-,19+/m0/s1.
What are the key properties of 1-propan-2-yl-3-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-propan-2-yl-3-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 401.56 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 40779823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).