1-[4-[2-[(1R,2R)-1-amino-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-2-methylpropan-1-one

C23H36ClN5O2 — CID 126693995

IUPAC1-[4-[2-[(1R,2R)-1-amino-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(OCC[C@]2(N)C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C23H36ClN5O2/c1-16(2)21(30)28-10-5-19(6-11-28)31-12-7-23(25)13-20(23)17-3-8-29(9-4-17)22-26-14-18(24)15-27-22/h14-17,19-20H,3-13,25H2,1-2H3/t20-,23+/m1/s1
InChIKeyQUHCTQPLEKFQFE-OFNKIYASSA-N
MW450.03 g/mol
LogP3.12
Rot. Bonds7

About 1-[4-[2-[(1R,2R)-1-amino-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-2-methylpropan-1-one

1-[4-[2-[(1R,2R)-1-amino-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 126693995) has the molecular formula C23H36ClN5O2 and a molecular weight of 450.03 g/mol. Its IUPAC name is 1-[4-[2-[(1R,2R)-1-amino-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-[(1R,2R)-1-amino-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID126693995
Molecular FormulaC23H36ClN5O2
Molecular Weight450.03 g/mol
Exact Mass449.26
IUPAC Name1-[4-[2-[(1R,2R)-1-amino-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(OCC[C@]2(N)C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C23H36ClN5O2/c1-16(2)21(30)28-10-5-19(6-11-28)31-12-7-23(25)13-20(23)17-3-8-29(9-4-17)22-26-14-18(24)15-27-22/h14-17,19-20H,3-13,25H2,1-2H3/t20-,23+/m1/s1
InChIKeyQUHCTQPLEKFQFE-OFNKIYASSA-N
XLogP3.12
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.03
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(1R,2R)-1-amino-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[2-[(1R,2R)-1-amino-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-2-methylpropan-1-one (CID 126693995) is 1-[4-[2-[(1R,2R)-1-amino-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[2-[(1R,2R)-1-amino-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[2-[(1R,2R)-1-amino-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC(OCC[C@]2(N)C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)CC1.
What is the InChIKey of 1-[4-[2-[(1R,2R)-1-amino-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is QUHCTQPLEKFQFE-OFNKIYASSA-N. The full InChI is InChI=1S/C23H36ClN5O2/c1-16(2)21(30)28-10-5-19(6-11-28)31-12-7-23(25)13-20(23)17-3-8-29(9-4-17)22-26-14-18(24)15-27-22/h14-17,19-20H,3-13,25H2,1-2H3/t20-,23+/m1/s1.
What are the key properties of 1-[4-[2-[(1R,2R)-1-amino-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-2-methylpropan-1-one?
1-[4-[2-[(1R,2R)-1-amino-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 450.03 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(1R,2R)-1-amino-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 126693995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).