2-[[(1S,2R)-2-[4-(2-methoxy-3-pyridinyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone

C22H28N4O2 — CID 90654172

IUPAC2-[[(1S,2R)-2-[4-(2-methoxy-3-pyridinyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ncccc1-c1ccc([C@H]2C[C@@H]2NCC(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H28N4O2/c1-25-10-12-26(13-11-25)21(27)15-24-20-14-19(20)17-7-5-16(6-8-17)18-4-3-9-23-22(18)28-2/h3-9,19-20,24H,10-15H2,1-2H3/t19-,20+/m1/s1
InChIKeyBXIUSYQHRZITQY-UXHICEINSA-N
MW380.49 g/mol
LogP1.98
Rot. Bonds6

About 2-[[(1S,2R)-2-[4-(2-methoxy-3-pyridinyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone

2-[[(1S,2R)-2-[4-(2-methoxy-3-pyridinyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 90654172) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-[4-(2-methoxy-3-pyridinyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[(1S,2R)-2-[4-(2-methoxy-3-pyridinyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID90654172
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name2-[[(1S,2R)-2-[4-(2-methoxy-3-pyridinyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ncccc1-c1ccc([C@H]2C[C@@H]2NCC(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H28N4O2/c1-25-10-12-26(13-11-25)21(27)15-24-20-14-19(20)17-7-5-16(6-8-17)18-4-3-9-23-22(18)28-2/h3-9,19-20,24H,10-15H2,1-2H3/t19-,20+/m1/s1
InChIKeyBXIUSYQHRZITQY-UXHICEINSA-N
XLogP1.98
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-2-[4-(2-methoxy-3-pyridinyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[(1S,2R)-2-[4-(2-methoxy-3-pyridinyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (CID 90654172) is 2-[[(1S,2R)-2-[4-(2-methoxy-3-pyridinyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[(1S,2R)-2-[4-(2-methoxy-3-pyridinyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[(1S,2R)-2-[4-(2-methoxy-3-pyridinyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is COc1ncccc1-c1ccc([C@H]2C[C@@H]2NCC(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 2-[[(1S,2R)-2-[4-(2-methoxy-3-pyridinyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is BXIUSYQHRZITQY-UXHICEINSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-25-10-12-26(13-11-25)21(27)15-24-20-14-19(20)17-7-5-16(6-8-17)18-4-3-9-23-22(18)28-2/h3-9,19-20,24H,10-15H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of 2-[[(1S,2R)-2-[4-(2-methoxy-3-pyridinyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
2-[[(1S,2R)-2-[4-(2-methoxy-3-pyridinyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 380.49 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R)-2-[4-(2-methoxy-3-pyridinyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 90654172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).